From 1a2cc0ce4146a4a7dda267b9929626c31e5c4ad6 Mon Sep 17 00:00:00 2001
From: "Stahl, Merle" <merle.stahl@studium.uni-hamburg.de>
Date: Wed, 15 Dec 2021 16:16:25 +0000
Subject: [PATCH] Revert "Merge branch 'revert-952fad2c' into 'main'"
This reverts merge request !3
---
Output/README.md | 46 --
Output/graph/cn.js | 548 ------------------------
Output/graph/index.html | 107 -----
Output/graph/json_text.json | 819 ------------------------------------
4 files changed, 1520 deletions(-)
delete mode 100644 Output/README.md
delete mode 100644 Output/graph/cn.js
delete mode 100644 Output/graph/index.html
delete mode 100644 Output/graph/json_text.json
diff --git a/Output/README.md b/Output/README.md
deleted file mode 100644
index 418fdbe..0000000
--- a/Output/README.md
+++ /dev/null
@@ -1,46 +0,0 @@
-# Projekt CiS-Projekt 2021/22
-
-Citation network made with **d3.js**
-
-## Usage
-### Input
-Json file **json\_text.json** in directory
-```json
-{
- "nodes": [
- {
- "name": <title: string>,
- "author": [<author1: string>, <author2: string>, ...],
- "year": <date: tring>,
- "journal": <journal: string>,
- "doi": <doi: string>,
- "group": <"input"/"height"/"depth">,
- "citations": <citation: int>
- }, ...
- ],
- "links": [
- {
- "source": <doi: string>,
- "target": <doi: string>
- }, ...
- ]
-}
-```
-
-### Display the Citation Network
-Starting a python web server:
-```sh
- cd <path to file> &&python3 -m http.server <port>
-```
-Access to the server:
-[http://0.0.0.0/:\<port\>](http://0.0.0.0/:<port>)
-
-## Files in Directory
-- **index.html**: webpage
-- **cn.js**: javascript code for force-directed graph, text elements and legend
-- **json_text.json**: example data
-
-
-## Authors
-- Katja Ehlers
-- Merle Stahl
\ No newline at end of file
diff --git a/Output/graph/cn.js b/Output/graph/cn.js
deleted file mode 100644
index 309678b..0000000
--- a/Output/graph/cn.js
+++ /dev/null
@@ -1,548 +0,0 @@
-/**
-* creates a new zoom behavior
-*/
-var zoom = d3.zoom().on("zoom", handle_zoom);
-
-/**
-* creates svg object and associated attributes
-* applies the zoom behavior to svg
-*/
-var svg = d3.select("svg.graph")
- .call(zoom),
-width = svg.attr("width"),
-height = svg.attr("height"),
-perc;
-
-/**
-* scale functions that return y coordinate/color of node depending on group
-*/
-var color = d3.scaleOrdinal()
- .domain(["height", "input", "depth"])
- .range([' #01d7c0', ' #8b90fe ', ' #a15eb2 ']),
-y_scale = d3.scaleOrdinal()
- .domain(["height", "input", "depth"])
- .range([0, 200, 400]),
-to_remove;
-
-/**
-* creates node object and (default) radius
-*/
-var node,
-r = 10;
-
-/**
-* creates link object
-*/
-var link;
-
-/**
-* creates a background with a click functionality
-*/
-var rect = svg.append("rect")
- .attr("x", 0)
- .attr("y", 0)
- .attr("height", height)
- .attr("width", width)
- .style("fill", 'white')
- .on('click', click_rect);
-
-/**
-* creates svg object (legend) and associated attributes
-*/
-var svg_legend = d3.select("svg.legendsvg"),
-legend_position = [65,95,125],
-arrow_legend_position = [0,25],
-arrow_group_names = ["citation","self-citation"],
-group_names = ["cited by","input","reference"],
-line_type = d3.scaleOrdinal()
- .domain(["line","dotted"])
- .range([("8,0"),("8,8")]),
-text_info = '',
-text_abstract = '';
-
-var legend = svg_legend.selectAll(".legend")
- .data(legend_position)
- .enter()
- .append("g")
- .attr("class","legend")
- .attr("transform", function(d,i) {return "translate(0," + d + ")"; });
-
-legend.append("text")
- .attr("x", 80)
- .attr("y", 0)
- .attr("dy", ".35em")
- .style("text-anchor", "start")
- .text(function(d,i) {return group_names[i]});
-
-legend.append("circle")
- .attr("r", r)
- .attr("cx",30-r)
- .style("fill", color);
-
-var legend_arrow = svg_legend.selectAll(".legendarr")
- .data(arrow_legend_position)
- .enter()
- .append("g")
- .attr("class","legendarr")
- .attr("transform", function(d) { return "translate(0," + d + ")"; });
-
-legend_arrow.append("line")
- .attr("x1", 10)
- .attr("x2", 50)
- .attr("y1", 10)
- .attr("y2", 10)
- .style("stroke-dasharray",line_type)
- .style("stroke", '#999')
- .style("stroke-width", "1px")
- .style('pointer-events', 'none')
- .attr('marker-end',update_marker('#999',this));
-
-legend_arrow.append("text")
- .attr("x", 80)
- .attr("y", 10)
- .attr("dy", ".35em")
- .style("text-anchor", "start")
- .text(function(d,i){return arrow_group_names[i]});
-
-/**
-* creates a new simulation
-* updates the positions of the links and nodes when the
- state of the layout has changed (simulation has advanced by a tick)
-*/
-var simulation = d3.forceSimulation()
- .force("link", d3.forceLink().id(function(d) {return d.doi;}).distance(50).strength(function(d) {
- if (d.group == "input") {return 0;}
- else {return 5;}
- }))
- .force("collide", d3.forceCollide(function(d) {
- if (d.group == "input") {return 100;}
- else {return 65;}
- }).strength(0.5))
- .force("charge", d3.forceManyBody().strength(0.001))
- .force("center", d3.forceCenter(width/2, height/2+20))
- .force("yscale", d3.forceY().strength(function(d) {
- if (d.group == "input") {return 1000;}
- else {return 50;}
- }).y(function(d) {return y_scale(d.group)}))
- .alpha(0.005)
- .on("end", zoom_to);
-
-/**
-* creates group element
-*/
-var g = svg.append("g")
- .attr("class", "everything")
-
-/**
-* loads JSON data and calls the update function
-*/
-d3.json("json_text.json").then(function(graph) {
- update(graph.links, graph.nodes);
-})
-
-/**
-* calls update functions for links and nodes
-* adds the nodes, links and tick functionality to the simulation
-* @param {object} nodes - nodes
-* @param {object} links - links
-*/
-function update(links, nodes) {
- update_links(links);
- update_nodes(nodes);
-
- simulation
- .nodes(nodes)
- .on("tick", handle_tick);
- simulation.force("link")
- .links(links);
-
- link.attr('marker-end', function(d) {return update_marker("#999", d.target);})
- .style("stroke-dasharray",function(d){return self_citation(d.source,d.target)? ("8,8"): ("1,0")});
-}
-
-/**
-* initializes and shows links
-* @param {object} links - links
-*/
-function update_links(links) {
- link = g.append("g")
- .selectAll(".link")
- .data(links)
- .enter()
- .append("line")
- .style("stroke-width", "1px")
- .style("stroke", "#999")
- .attr("class", "link");
-}
-
-/**
-* initializes and shows nodes with circles, texts and a click functionality
-* creates a new drag behavior and applies it to the circles
-* @param {object} nodes - nodes
-*/
-function update_nodes(nodes) {
- node = g.selectAll(".node")
- .data(nodes)
- .enter()
- .append("g")
- .attr("class", "node")
- .call(d3.drag()
- .on("start", start_drag)
- .on("drag", dragged)
- );
-
- node.append("circle")
- .attr("class", "circle")
- .attr("r", function(d) {return 1.5*r+d.citations*0.05})
- .style("fill", function(d){ return color(d.group)})
- .on('click', click_node);
-
- node.append("text")
- .attr("class", "text")
- .style("font-size", "15px")
- .style('pointer-events', 'auto')
- .text(function (d) {const first_author=d.author[0].split(" ")
- return first_author[first_author.length-1];})
- .on('click', click_node);
-}
-
-/**
-* creates arrowhead and returns its url
-* @param {string} color - color of arrowhead
-* @param {string} target - target node
-*/
-function update_marker(color, target) {
- var radius = 1.5*r+target.citations*0.05;
- svg.append('defs').append('marker')
- .attr('id',color.replace("#", "")+radius)
- .attr('viewBox','-0 -5 10 10')
- .attr('refX',radius+9.5)
- .attr('refY',0)
- .attr('orient','auto')
- .attr('markerWidth',10)
- .attr('markerHeight',15)
- .attr('xoverflow','visible')
- .append('svg:path')
- .attr('d', 'M 0,-5 L 10 ,0 L 0,5')
- .attr('fill', color)
- .style('stroke','none');
- return "url(" + color + radius + ")";
-};
-
-/**
-* sets color of circle and its links to black and removes the previous highlights
-* displays overview info of node in textbox
-* @param {object} node - node
-*/
-function click_node(node) {
- d3.select(this.parentNode).raise();
- fix_nodes(node);
- if(to_remove){
- d3.select(to_remove).selectAll(".circle").style("stroke","none")
- }
- to_remove = this.parentNode;
- d3.select(this.parentNode).selectAll(".circle").style("stroke","black")
- mark_link(node)
- textbox_content(node)
- reset_button_highlight()
- highlight_button("overview")
-}
-
-/**
-* removes the highlights of the circles and their links
-*/
-function click_rect() {
- fix_nodes(node);
- d3.selectAll(".circle").style("stroke", "none")
- d3.selectAll(".link")
- .style("stroke", "#999")
- .attr('marker-end', function(d) {return update_marker('#999', d.target);})
- text_abstract='';
- text_info='';
- reset_button_highlight()
- document.getElementById('textbox').innerHTML = "Click node";
-}
-
-/**
-* returns true if journals have a common author (self-citation)
-* @param {object} source - node
-* @param {object} target - node
-*/
-function self_citation(source,target) {
- return source.author.some(item=>target.author.includes(item))
-}
-
-/**
-* sets color of link (line and arrowhead) to black if it is directly connected to node
-* and to grey otherwise
-* @param {object} node - node
-*/
-function mark_link(node) {
- d3.selectAll(".link")
- .style("stroke", function(o) {
- return is_link_for_node(node, o) ? "black" : "#999";})
- .attr('marker-end', function(o) {
- return is_link_for_node(node, o) ? update_marker('#000000', o.target) : update_marker('#999', o.target);})
-}
-
-/**
-* returns true if link is directly connected to node and false if it is not
-* @param {object} node - node
-* @param {object} link - link
-*/
-function is_link_for_node(node, link) {
- return link.source.index == node.index || link.target.index == node.index;
-}
-
-/**
-* saves text for overview and abstract of node
-* outputs node info to textbox
-* @param {object} node - node
-*/
-function textbox_content(node) {
- text_info = "Title:" + '</br>' + node.name +
- '</br>' +'</br>'+"Author:"+ '</br>' +node.author+'</br>'+'</br>'+"Date:"+'</br>'
- +node.year+'</br>'+'</br>'+"Journal:"+'</br>'+node.journal+'</br>'+'</br>'+"doi:"
- +'</br>'+'<a href="'+node.doi+ '">'+node.doi+'</a>'+'</br>'+'</br>'+"Citations:"
- +'</br>'+node.citations;
- text_abstract = node.abstract;
- document.getElementById('textbox').innerHTML = text_info;
-}
-
-/**
-* sets color of btn to dark gray
-* @param {object} btn - button
-*/
-function highlight_button(btn) {
- reset_button_highlight();
- document.getElementById(btn).style.background = "#CACACA";
-}
-
-/**
-* sets color of all buttons to default light gray
-*/
-function reset_button_highlight() {
- document.getElementById("overview").style.background = '';
- document.getElementById("abstract").style.background = '';
-}
-
-/**
-* displays abstract in textbox if a is true, overview text otherwise
-* @param {bool} a- bool
-*/
-function display_abstract(a) {
- if (text_abstract == '' && text_info == '') {
- document.getElementById('textbox').innerHTML="Click node";
- }
- else {
- if (a == true) {
- document.getElementById('textbox').innerHTML = text_abstract;
- }
- else {
- document.getElementById('textbox').innerHTML = text_info;
- }
- }
-}
-
-/**
-* updates the positions of the links and nodes
-*/
-function handle_tick() {
- link.attr("x1", function (d) {return d.source.x;})
- .attr("y1", function (d) {return d.source.y;})
- .attr("x2", function (d) {return d.target.x;})
- .attr("y2", function (d) {return d.target.y;});
- node.attr("transform", function (d) {return "translate(" + d.x + ", " + d.y + ")";});
-}
-
-/**
-* initializes the dragging of the node
-* @param {object} node - node
-*/
-function start_drag(node) {
- d3.select(this).raise();
- if (!d3.event.active)
- simulation.alphaTarget(0.3).restart()
- node.fx = node.x;
- node.fy = node.y;
- fix_nodes(node);
-}
-
-/**
-* applies the dragging to the node
-* @param {object} node - node
-*/
-function dragged(node) {
- node.fx = d3.event.x;
- node.fy = d3.event.y;
- fix_nodes(node);
-}
-
-/**
-* fix positions of all nodes except for the current node
-* @param {object} this_node - node
-*/
-function fix_nodes(this_node) {
- node.each(function(d) {
- if (this_node != d) {
- d.fx = d.x;
- d.fy = d.y;
- }
- });
-}
-
-/**
-* applies the transformation (zooming or dragging) to the g element
-*/
-function handle_zoom() {
- d3.select('g').attr("transform", d3.event.transform);
-}
-
-/**
-* transforms svg so that the zoom is adapted to the size of the graph
-*/
-function zoom_to() {
- node_bounds = d3.selectAll("svg.graph").node().getBBox();
- svg_bounds = d3.select("rect").node().getBBox();
-
- perc_x = width/(node_bounds.width+100);
- perc_y = height/(node_bounds.height+100);
- perc = d3.min([perc_x, perc_y])
-
- d3.select('svg')
- .call(zoom.scaleBy, perc);
-}
-
-/**
-* transforms svg so that the zoom and drag is reset
-*/
-function reset_view() {
- d3.select('svg')
- .call(zoom.scaleTo, 1)
- d3.select('svg')
- .call(zoom.translateTo, 0.5 * width, 0.5 * height);
- d3.select('svg')
- .call(zoom.scaleBy, perc);
-}
-
-/**
-* save svg as png
-*/
-function save_svg(){
- var svgString = get_svg_string(svg.node());
- svg_string_to_image(svgString, 2*width, 2*height, 'png', save); // passes Blob and filesize String to the callback
-
- function save( dataBlob, filesize ){
- saveAs(dataBlob, 'D3 vis exported to PNG.png'); // FileSaver.js function
- }
-};
-
-/**
-* generate svgString
-* @param {object} svgNode - node
-*/
-function get_svg_string(svgNode) {
- svgNode.setAttribute('xlink', 'http://www.w3.org/1999/xlink');
- var cssStyleText = get_css_styles(svgNode);
- append_css(cssStyleText, svgNode);
-
- var serializer = new XMLSerializer();
- var svgString = serializer.serializeToString(svgNode);
- svgString = svgString.replace(/(\w+)?:?xlink=/g, 'xmlns:xlink='); // Fix root xlink without namespace
- svgString = svgString.replace(/NS\d+:href/g, 'xlink:href'); // Safari NS namespace fix
-
- return svgString;
-
- function get_css_styles(parentElement) {
- var selectorTextArr = [];
-
- // Add Parent element Id and Classes to the list
- selectorTextArr.push('#' + parentElement.id);
- for (var c = 0; c < parentElement.classList.length; c++)
- if (!contains('.'+parentElement.classList[c], selectorTextArr))
- selectorTextArr.push('.'+parentElement.classList[c]);
-
- // Add Children element Ids and Classes to the list
- var nodes = parentElement.getElementsByTagName("*");
- for (var i = 0; i < nodes.length; i++) {
- var id = nodes[i].id;
- if (!contains('#'+id, selectorTextArr))
- selectorTextArr.push('#' + id);
-
- var classes = nodes[i].classList;
- for (var c = 0; c < classes.length; c++)
- if (!contains('.'+classes[c], selectorTextArr))
- selectorTextArr.push('.'+classes[c]);
- }
-
- // Extract CSS Rules
- var extractedCSSText = "";
- for (var i = 0; i < document.styleSheets.length; i++) {
- var s = document.styleSheets[i];
-
- try {
- if(!s.cssRules) continue;
- } catch(e) {
- if(e.name !== 'SecurityError') throw e; // for Firefox
- continue;
- }
-
- var cssRules = s.cssRules;
- for (var r = 0; r < cssRules.length; r++) {
- if (contains(cssRules[r].selectorText, selectorTextArr))
- extractedCSSText += cssRules[r].cssText;
- }
- }
-
-
- return extractedCSSText;
-
- function contains(str,arr) {
- return arr.indexOf(str) === -1 ? false : true;
- }
-
- }
-
- function append_css(cssText, element) {
- var styleElement = document.createElement("style");
- styleElement.setAttribute("type","text/css");
- styleElement.innerHTML = cssText;
- var refNode = element.hasChildNodes() ? element.children[0] : null;
- element.insertBefore(styleElement, refNode);
- }
-}
-
-/**
-* convert svgString to image and export it
-* @param {object} svgString - svgString
-* @param {object} width - width of image
-* @param {object} height - height of image
-* @param {object} format - format to save image in
-* @param {object} callback - callback function
-*/
-function svg_string_to_image( svgString, width, height, format, callback ) {
- var format = format ? format : 'png';
-
- var imgsrc = 'data:image/svg+xml;base64,'+ btoa(unescape(encodeURIComponent(svgString))); // Convert SVG string to data URL
-
- var canvas = document.createElement("canvas");
- var context = canvas.getContext("2d");
-
- canvas.width = width;
- canvas.height = height;
-
- var image = new Image();
- image.onload = function() {
- context.clearRect(0, 0, width, height);
- context.drawImage(image, 0, 0, width, height);
-
- canvas.toBlob(function(blob) {
- var filesize = Math.round(blob.length/1024) + ' KB';
- if (callback) callback(blob, filesize);
- });
-
- };
-
- image.src = imgsrc;
-}
-
diff --git a/Output/graph/index.html b/Output/graph/index.html
deleted file mode 100644
index 78560da..0000000
--- a/Output/graph/index.html
+++ /dev/null
@@ -1,107 +0,0 @@
-<!DOCTYPE html>
-<html lang="en">
-<head>
- <meta charset="utf-8">
-
- <!-- style specifications for button and div elements -->
- <style type="text/css">
- button {
- width: 100px;
- height:20px;
- display: flex;
- justify-content: center;
- position: absolute;
- left: 455px;
- top: 575px;
- transition-duration: 0.4s;
- border-radius:3px;
- border:1px solid #909090;
- }
-
- .button:hover {
- background-color: #CACACA;
- }
-
- button.resetZoom {
- margin-left: 110px;
- }
-
- button.save {
- margin-left: 220px;
- }
-
- button.abstract {
- width:146px;
- position:absolute;
- top: 181px;
- left: 1114px;
- border-radius:0;
- border:1px solid #909090;
- }
-
- button.overview {
- width:147px;
- position:absolute;
- display:inline-block;
- top: 181px;
- left: 968px;
- border-radius:0;
- border:1px solid #909090;
- }
-
- div.legendbox {
- width:270px;
- height:170px;
- padding: 10px;
- /*border: 1px solid #999;*/
- position: absolute;
- top: 10px;
- left: 968px;
- display: inline-block;
- margin: 0;
- }
-
- div.textbox {
- width:270px;
- min-height:200px;
- max-height:370px;
- padding: 10px;
- border: 1px solid #999;
- position: absolute;
- top: 200px;
- left: 968px;
- display: inline-block;
- overflow-y: scroll;
- margin: 0;
- }
- </style>
-</head>
-
-<body>
- <!-- graph -->
- <svg class="graph" width="960" height="560"></svg>
-
- <!-- legend -->
- <div class="legendbox"> <svg class="legendsvg"></svg></div>
-
- <!-- textbox -->
- <div class="textbox" id = "textbox">Click node</div>
- <button id="overview" class="overview" onclick='display_abstract(false), highlight_button("overview")'>Overview</button>
- <button id="abstract" class="abstract" onclick='display_abstract(true), highlight_button("abstract")'>Abstract</button>
-
- <!-- buttons -->
- <button onclick="location.reload()">Reload Graph</button>
- <button class="resetZoom" onclick="reset_view()">Reset View</button>
- <button class="save" onclick="save_svg()">Save</button>
-
- <!-- D3 (version 5) -->
- <script src="https://d3js.org/d3.v5.min.js"></script>
-
- <!-- scripts to save svg element as png -->
- <script src="https://cdn.rawgit.com/eligrey/canvas-toBlob.js/f1a01896135ab378aa5c0118eadd81da55e698d8/canvas-toBlob.js"></script>
- <script src="https://cdn.rawgit.com/eligrey/FileSaver.js/e9d941381475b5df8b7d7691013401e171014e89/FileSaver.min.js"></script>
-
- <!-- javascript for force-directed graph -->
- <script type="text/javascript" id="cn" src="cn.js"></script>
-</body>
-</html>
\ No newline at end of file
diff --git a/Output/graph/json_text.json b/Output/graph/json_text.json
deleted file mode 100644
index eb3c1d3..0000000
--- a/Output/graph/json_text.json
+++ /dev/null
@@ -1,819 +0,0 @@
-{
- "nodes": [
- {
- "name": "Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis",
- "author": [
- "Emanuel S. R. Ehmki",
- "Robert Schmidt",
- "Farina Ohm",
- "Matthias Rarey"
- ],
- "year": "May 24, 2019",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.9b00249",
- "group": "input",
- "citations": 5
- },
- {
- "name": "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems",
- "author": [
- "John A. Keith",
- "Valentin Vassilev-Galindo",
- "Bingqing Cheng",
- "Stefan Chmiela",
- "Michael Gastegger",
- "Klaus-Robert M\u00fcller",
- "Alexandre Tkatchenko"
- ],
- "year": "July 7, 2021",
- "journal": "Chem. Rev.",
- "doi": "https://doi.org/10.1021/acs.chemrev.1c00107",
- "group": "height",
- "citations": 1
- },
- {
- "name": "Disconnected Maximum Common Substructures under Constraints",
- "author": [
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- "Andreas F Tillack",
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- "Matthew P. Baumgartner",
- "Carlos J. Camacho"
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- "Anita K. Nivedha",
- "David F. Thieker",
- "Spandana Makeneni",
- "Huimin Hu",
- "Robert J. Woods"
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- "Maurizio Botta"
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- "author": [
- "Diogo Santos-Martins",
- "Stefano Forli",
- "Maria Jo\u00e3o Ramos",
- "Arthur J. Olson"
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- {
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- "author": [
- "Stefano Forli",
- "Arthur J. Olson"
- ],
- "year": "December 9, 2011",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm2005145",
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- "citations": 100
- },
- {
- "name": "Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context",
- "author": [
- "Douglas R. Houston",
- "Malcolm D. Walkinshaw"
- ],
- "year": "January 27, 2013",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/ci300399w",
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- },
- {
- "name": "Inhomogeneous Fluid Approach to Solvation Thermodynamics. 1. Theory",
- "author": [
- "Themis Lazaridis"
- ],
- "year": "April 14, 1998",
- "journal": "Journal of Physical Chemistry B",
- "doi": "https://doi.org/10.1021/jp9723574",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "Inhomogeneous Fluid Approach to Solvation Thermodynamics. 2. Applications to Simple Fluids",
- "author": [
- "Themis Lazaridis"
- ],
- "year": "April 14, 1998",
- "journal": "Journal of Physical Chemistry B",
- "doi": "https://doi.org/10.1021/jp972358w",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "ZINC20\u2014A Free Ultralarge-Scale Chemical Database for Ligand Discovery",
- "author": [
- "John J. Irwin",
- "Khanh G. Tang",
- "Jennifer Young",
- "Chinzorig Dandarchuluun",
- "Benjamin R. Wong",
- "Munkhzul Khurelbaatar",
- "Yurii S. Moroz",
- "John Mayfield",
- "Roger A. Sayle"
- ],
- "year": "October 29, 2020",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.0c00675",
- "group": "depth",
- "citations": 25
- },
- {
- "name": "Structural Biology-Inspired Discovery of Novel KRAS\u2013PDE\u03b4 Inhibitors",
- "author": [
- "Yan Jiang",
- "Chunlin Zhuang",
- "Long Chen",
- "Junjie Lu",
- "Guoqiang Dong",
- "Zhenyuan Miao",
- "Wannian Zhang",
- "Jian Li",
- "Chunquan Sheng"
- ],
- "year": "September 20, 2017",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/acs.jmedchem.7b01243",
- "group": "depth",
- "citations": 12
- },
- {
- "name": "Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking",
- "author": [
- "Michael M. Mysinger",
- "Michael Carchia",
- "John. J. Irwin",
- "Brian K. Shoichet"
- ],
- "year": "June 20, 2012",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm300687e",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark",
- "author": [
- "Thomas Gaillard"
- ],
- "year": "July 10, 2018",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.8b00312",
- "group": "depth",
- "citations": 74
- },
- {
- "name": "Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity",
- "author": [
- "Nguyen Thanh Nguyen",
- "Trung Hai Nguyen",
- "T. Ngoc Han Pham",
- "Nguyen Truong Huy",
- "Mai Van Bay",
- "Minh Quan Pham",
- "Pham Cam Nam",
- "Van V. Vu",
- "Son Tung Ngo"
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- "year": "December 30, 2019",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.9b00778",
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- "citations": 65
- },
- {
- "name": "Glide:\u2009 A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy",
- "author": [
- "Richard A. Friesner",
- "Jay L. Banks",
- "Robert B. Murphy",
- "Thomas A. Halgren",
- "Jasna J. Klicic",
- "Daniel T. Mainz",
- "Matthew P. Repasky",
- "Eric H. Knoll",
- "Mee Shelley",
- "Jason K. Perry",
- "David E. Shaw",
- "Perry Francis",
- "Peter S. Shenkin"
- ],
- "year": "February 27, 2004",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm0306430",
- "group": "depth",
- "citations": 97
- },
- {
- "name": "Surflex:\u2009 Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine",
- "author": [
- "Ajay N. Jain"
- ],
- "year": "January 21, 2003",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm020406h",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein\u2013Ligand Interactions",
- "author": [
- "Guo-Bo Li",
- "Ling-Ling Yang",
- "Wen-Jing Wang",
- "Lin-Li Li",
- "Sheng-Yong Yang"
- ],
- "year": "February 9, 2013",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/ci300493w",
- "group": "depth",
- "citations": 99
- },
- {
- "name": "A Knowledge-Based Energy Function for Protein\u2212Ligand, Protein\u2212Protein, and Protein\u2212DNA Complexes",
- "author": [
- "Chi Zhang",
- "Song Liu",
- "Qianqian Zhu",
- "Yaoqi Zhou"
- ],
- "year": "February 16, 2005",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm049314d",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "Novel Anti-Hepatitis B Virus Activity of Euphorbia schimperi and Its Quercetin and Kaempferol Derivatives",
- "author": [
- "Mohammad K. Parvez",
- "Sarfaraz Ahmed",
- "Mohammed S. Al-Dosari",
- "Mazin A. S. Abdelwahid",
- "Ahmed H. Arbab",
- "Adnan J. Al-Rehaily",
- "Mai M. Al-Oqail"
- ],
- "year": "October 21, 2021",
- "journal": "ACS Omega",
- "doi": "https://doi.org/10.1021/acsomega.1c04320",
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- "citations": 0
- },
- {
- "name": "The Growing Importance of Chirality in 3D Chemical Space Exploration and Modern Drug Discovery Approaches for Hit-ID",
- "author": [
- "Ilaria Proietti Silvestri",
- "Paul J. J. Colbon"
- ],
- "year": "July 16, 2021",
- "journal": "ACS Med. Chem. Lett.",
- "doi": "https://doi.org/10.1021/acsmedchemlett.1c00251",
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- "citations": 0
- },
- {
- "name": "Target-Based Evaluation of \u201cDrug-Like\u201d Properties and Ligand Efficiencies",
- "author": [
- "Paul D. Leeson",
- "A. Patricia Bento",
- "Anna Gaulton",
- "Anne Hersey",
- "Emma J. Manners",
- "Chris J. Radoux",
- "Andrew R. Leach"
- ],
- "year": "May 13, 2021",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/acs.jmedchem.1c00416",
- "group": "height",
- "citations": 0
- },
- {
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- "author": [
- "S. Ruth Julie Kavitha",
- "Jessie Abraham",
- "Micheal Arockiaraj",
- "Joseph Jency",
- "Krishnan Balasubramanian"
- ],
- "year": "September 1, 2021",
- "journal": "J. Phys. Chem. A",
- "doi": "https://doi.org/10.1021/acs.jpca.1c06264",
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- "citations": 0
- },
- {
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- "author": [
- "Stefano Bonciarelli",
- "Jenny Desantis",
- "Laura Goracci",
- "Lydia Siragusa",
- "Ismael Zamora",
- "Elisabeth Ortega-Carrasco"
- ],
- "year": "June 1, 2021",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.1c00226",
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- "citations": 0
- },
- {
- "name": "Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery",
- "author": [
- "Hongbin Yang",
- "Chaofeng Lou",
- "Weihua Li",
- "Guixia Liu",
- "Yun Tang"
- ],
- "year": "February 24, 2020",
- "journal": "Chem. Res. Toxicol.",
- "doi": "https://doi.org/10.1021/acs.chemrestox.0c00006",
- "group": "height",
- "citations": 11
- },
- {
- "name": "Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories",
- "author": [
- "Zhanyun Wang",
- "Glen W. Walker",
- "Derek C. G. Muir",
- "Kakuko Nagatani-Yoshida"
- ],
- "year": "January 22, 2020",
- "journal": "Environ. Sci. Technol.",
- "doi": "https://doi.org/10.1021/acs.est.9b06379",
- "group": "height",
- "citations": 100
- },
- {
- "name": "ZINC \u2212 A Free Database of Commercially Available Compounds for Virtual Screening",
- "author": [
- "John J. Irwin",
- "Brian K. Shoichet"
- ],
- "year": "December 14, 2004",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/ci049714+",
- "group": "depth",
- "citations": 99
- },
- {
- "name": "ZINC: A Free Tool to Discover Chemistry for Biology",
- "author": [
- "John J. Irwin",
- "Teague Sterling",
- "Michael M. Mysinger",
- "Erin S. Bolstad",
- "Ryan G. Coleman"
- ],
- "year": "May 15, 2012",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/ci3001277",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "ZINC 15 \u2013 Ligand Discovery for Everyone",
- "author": [
- "Teague Sterling",
- "John J. Irwin"
- ],
- "year": "October 19, 2015",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/acs.jcim.5b00559",
- "group": "depth",
- "citations": 98
- },
- {
- "name": "Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping",
- "author": [
- "Steven W. Muchmore",
- "Derek A. Debe",
- "James T. Metz",
- "Scott P. Brown",
- "Yvonne C. Martin",
- "Philip J. Hajduk"
- ],
- "year": "April 17, 2008",
- "journal": "Journal of Chemical Information and Modeling",
- "doi": "https://doi.org/10.1021/ci7004498",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "Do Structurally Similar Molecules Have Similar Biological Activity?",
- "author": [
- "Yvonne C. Martin",
- "James L. Kofron",
- "Linda M. Traphagen"
- ],
- "year": "August 13, 2002",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm020155c",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "The Properties of Known Drugs. 1. Molecular Frameworks",
- "author": [
- "Guy W. Bemis",
- "Mark A. Murcko"
- ],
- "year": "July 19, 1996",
- "journal": "Journal of Medicinal Chemistry",
- "doi": "https://doi.org/10.1021/jm9602928",
- "group": "depth",
- "citations": 100
- },
- {
- "name": "Molecular Shape Diversity of Combinatorial Libraries:\u2009 A Prerequisite for Broad Bioactivity\u2020",
- "author": [
- "Wolfgang H. B. Sauer",
- "Matthias K. Schwarz"
- ],
- "year": "March 14, 2003",
- "journal": "J. Chem. Inf. Comput. Sci.",
- "doi": "https://doi.org/10.1021/ci025599w",
- "group": "depth",
- "citations": 99
- }
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\ No newline at end of file
--
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