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Article title: Feasibility of Active Machine Learning for Multiclass Compound Classification
Publication date: January 7, 2016
DOI-URL: https://doi.org/10.1021/acs.jcim.5b00332
Subjects:
Algorithms, Molecules, Drug discovery, Screening assays, Receptors
Contributors:
Tobias Lang, Florian Flachsenberg, Ulrike von Luxburg, Matthias Rarey
This publication is cited by the following 30 publications:
Title: Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
Journal: Chemical Reviews
Contributors: Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang.
DOI-URL: https://doi.org/10.1021/acs.chemrev.8b00728
Title: De Novo Molecule Design by Translating from Reduced Graphs to SMILES
Journal: Journal of Chemical Information and Modeling
Contributors: Peter Pogány, Navot Arad, Sam Genway, Stephen D. Pickett.
DOI-URL: https://doi.org/10.1021/acs.jcim.8b00626
Title: Designing Algorithms To Aid Discovery by Chemical Robots
Journal: ACS Central Science
Contributors: Alon B. Henson, Piotr S. Gromski, Leroy Cronin.
DOI-URL: https://doi.org/10.1021/acscentsci.8b00176
Title: Modeling Kinase Inhibition Using Highly Confident Data Sets
Journal: Journal of Chemical Information and Modeling
Contributors: Sorin Avram, Alina Bora, Liliana Halip, Ramona Curpăn.
DOI-URL: https://doi.org/10.1021/acs.jcim.7b00729
Title: Predictive Models for Fast and Effective Profiling of Kinase Inhibitors
Journal: Journal of Chemical Information and Modeling
Contributors: Alina Bora, Sorin Avram, Ionel Ciucanu, Marius Raica, and Stefana Avram .
DOI-URL: https://doi.org/10.1021/acs.jcim.5b00646
Title: Evaluation of categorical matrix completion algorithms: toward improved active learning for drug discovery
Journal: Bioinformatics
Contributors: Huangqingbo Sun, Robert F Murphy, .
DOI-URL: https://doi.org/10.1093/bioinformatics/btab322
Title: An Artificial Intelligence Approach Based on Hybrid CNN-XGB Model to Achieve High Prediction Accuracy through Feature Extraction, Classification and Regression for Enhancing Drug Discovery in Biomedicine
Journal: International Journal of Biology and Biomedical Engineering
Contributors: Mukesh Madanan, Biju T. Sayed, Nurul Akhmal Mohd Zulkefli, Nitha C. Velayudhan.
DOI-URL: https://doi.org/10.46300/91011.2021.15.22
Title: Artificial Intelligence in Medicinal Chemistry
Journal:
Contributors: Edward Griffen, Alexander Dossetter, Andrew Leach, Shane Montague.
DOI-URL: https://doi.org/10.1002/0471266949.bmc267
Title: Practical Chemogenomic Modeling and Molecule Discovery Strategies Unveiled by Active Learning
Journal:
Contributors: J.B. Brown.
DOI-URL: https://doi.org/10.1016/B978-0-12-801238-3.11533-8
Title: Machine learning phases and criticalities without using real data for training
Journal: Physical Review B
Contributors: D.-R. Tan, F.-J. Jiang. DOI-URL: https://doi.org/10.1103/PhysRevB.102.224434
Title: Active learning effectively identifies a minimal set of maximally informative and asymptotically performant cytotoxic structure–activity patterns in NCI-60 cell lines
Journal: RSC Medicinal Chemistry
Contributors: Takumi Nakano, Shunichi Takeda, J.B. Brown.
DOI-URL: https://doi.org/10.1039/D0MD00110D
Title: Active learning efficiently converges on rational limits of toxicity prediction and identifies patterns for molecule design
Journal: Computational Toxicology
Contributors: Ahsan Habib Polash, Takumi Nakano, Christin Rakers, Shunichi Takeda, J.B. Brown.
DOI-URL: https://doi.org/10.1016/j.comtox.2020.100129
Title: Practical considerations for active machine learning in drug discovery
Journal: Drug Discovery Today: Technologies
Contributors: Daniel Reker.
DOI-URL: https://doi.org/10.1016/j.ddtec.2020.06.001
Title: Designing compact training sets for data-driven molecular property prediction through optimal exploitation and exploration
Journal: Molecular Systems Design & Engineering
Contributors: Bowen Li, Srinivas Rangarajan.
DOI-URL: https://doi.org/10.1039/C9ME00078J
Title: Applicability Domain of Active Learning in Chemical Probe Identification: Convergence in Learning from Non-Specific Compounds and Decision Rule Clarification
Journal: Molecules
Contributors: Ahsan Habib Polash, Takumi Nakano, Shunichi Takeda, J.B. Brown.
DOI-URL: https://doi.org/10.3390/molecules24152716
Title: Capturing and applying knowledge to guide compound optimisation
Journal: Drug Discovery Today
Contributors: Matthew Segall, Tamsin Mansley, Peter Hunt, Edmund Champness.
DOI-URL: https://doi.org/10.1016/j.drudis.2019.02.004
Title: A novel graph kernel on chemical compound classification
Journal: Journal of Bioinformatics and Computational Biology
Contributors: Qiangrong Jiang, Jiajia Ma.
DOI-URL: https://doi.org/10.1142/S0219720018500269
Title: Accelerating Drug Discovery Using Convolution Neural Network Based Active Learning
Journal:
Contributors: Pengfei Liu, Kwong-Sak Leung.
DOI-URL: https://doi.org/10.1109/TENCON.2018.8650298
Title: An Adaptive Lightweight Security Framework Suited for IoT
Journal:
Contributors: Menachem Domb.
DOI-URL: https://doi.org/10.5772/intechopen.73712
Title: Adaptive mining and model building of medicinal chemistry data with a multi-metric perspective
Journal: Future Medicinal Chemistry
Contributors: JB Brown.
DOI-URL: https://doi.org/10.4155/fmc-2018-0188
Title: Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families
Journal: ChemMedChem
Contributors: Christin Rakers, Rifat Ara Najnin, Ahsan Habib Polash, Shunichi Takeda, J.B. Brown.
DOI-URL: https://doi.org/10.1002/cmdc.201700677
Title: Automating drug discovery Journal: Nature Reviews Drug Discovery
Contributors: Gisbert Schneider.
DOI-URL: https://doi.org/10.1038/nrd.2017.232
Title: Classifiers and their Metrics Quantified
Journal: Molecular Informatics
Contributors: J. B. Brown.
DOI-URL: https://doi.org/10.1002/minf.201700127
Title: Active Search for Computer-aided Drug Design
Journal: Molecular Informatics
Contributors: Dino Oglic, Steven A. Oatley, Simon J. F. Macdonald, Thomas Mcinally, Roman Garnett, Jonathan D. Hirst, Thomas Gärtner.
DOI-URL: https://doi.org/10.1002/minf.201700130
Title: Selection of Informative Examples in Chemogenomic Datasets
Journal:
Contributors: Daniel Reker, J. B. Brown.
DOI-URL: https://doi.org/10.1007/978-1-4939-8639-2_13
Title: The value of prior knowledge in machine learning of complex network systems
Journal: Bioinformatics
Contributors: Dana Ferranti, David Krane, David Craft, .
DOI-URL: https://doi.org/10.1093/bioinformatics/btx438
Title: Lightweight adaptive Random-Forest for IoT rule generation and execution
Journal: Journal of Information Security and Applications
Contributors: Menachem Domb, Elisheva Bonchek-Dokow, Guy Leshem.
DOI-URL: https://doi.org/10.1016/j.jisa.2017.03.001
Title: Active learning for computational chemogenomics
Journal: Future Medicinal Chemistry
Contributors: Daniel Reker, Petra Schneider, Gisbert Schneider, JB Brown.
DOI-URL: https://doi.org/10.4155/fmc-2016-0197
Title: Small Random Forest Models for Effective Chemogenomic Active Learning
Journal: Journal of Computer Aided Chemistry
Contributors: Christin Rakers, Daniel Reker, J.B. Brown.
DOI-URL: https://doi.org/10.2751/jcac.18.124
Title: Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing
Journal: PLOS Computational Biology
Contributors: Hansaim Lim, Aleksandar Poleksic, Yuan Yao, Hanghang Tong, Di He, Luke Zhuang, Patrick Meng, Lei Xie, .
DOI-URL: https://doi.org/10.1371/journal.pcbi.1005135
Article title: Matched Molecular Series: Measuring SAR Similarity
Publication date: May 1, 2017
DOI-URL: https://doi.org/10.1021/acs.jcim.6b00709
Subjects:
Substituents, Mathematical methods, Structure activity relationship, Biological databases
Contributors:
Emanuel S. R. Ehmki, Christian Kramer
This publication is cited by the following 5 publications:
Title: Matched Molecular Series Analysis for ADME Property Prediction
Journal: Journal of Chemical Information and Modeling
Contributors: Mahendra Awale, Sereina Riniker, Christian Kramer.
DOI-URL: https://doi.org/10.1021/acs.jcim.0c00269
Title: Approaches using AI in medicinal chemistry
Journal:
Contributors: Christian Tyrchan, Eva Nittinger, Dea Gogishvili, Atanas Patronov, Thierry Kogej.
DOI-URL: https://doi.org/10.1016/B978-0-12-822249-2.00002-5
Title: Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods
Journal: Current Pharmaceutical Design
Contributors: Xiaoyu Ding, Chen Cui, Dingyan Wang, Jihui Zhao, Mingyue Zheng, Xiaomin Luo, Hualiang Jiang, Kaixian Chen.
DOI-URL: https://doi.org/10.2174/1381612826666200427111309
Title: BRADSHAW: a system for automated molecular design
Journal: Journal of Computer-Aided Molecular Design
Contributors: Darren V. S. Green, Stephen Pickett, Chris Luscombe, Stefan Senger, David Marcus, Jamel Meslamani, David Brett, Adam Powell, Jonathan Masson.
DOI-URL: https://doi.org/10.1007/s10822-019-00234-8
Title: The use of matched molecular series networks for cross target structure activity relationship translation and potency prediction
Journal: MedChemComm
Contributors: Christopher E. Keefer, George Chang.
DOI-URL: https://doi.org/10.1039/C7MD00465F