{"nodes":[{"doi":"https://doi.org/10.1021/acs.jcim.9b00249","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","group":"Input","depth":0,"citations":6},{"doi":"https://doi.org/10.1021/acs.jcim.1c01192","name":"Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications","author":["Esther Heid","Jiannan Liu","Andrea Aude","William H. Green"],"year":"December 23, 2021","journal":"Journal of Chemical Information and Modeling","group":"Citedby","depth":1,"citations":0},{"doi":"https://doi.org/10.1021/acs.chemrev.1c00107","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.","group":"Citedby","depth":1,"citations":4},{"doi":"https://doi.org/10.1021/acs.jcim.0c00741","name":"Disconnected Maximum Common Substructures under Constraints","author":["Robert Schmidt","Florian Krull","Anna Lina Heinzke","Matthias Rarey"],"year":"December 16, 2020","journal":"Journal of Chemical Information and Modeling","group":"Citedby","depth":1,"citations":0},{"doi":"https://doi.org/10.1021/acs.jmedchem.0c01332","name":"Evolution of Novartis\u2019 Small Molecule Screening Deck Design","author":["Ansgar Schuffenhauer","Nadine Schneider","Samuel Hintermann","Douglas Auld","Jutta Blank","Simona Cotesta","Caroline Engeloch","Nikolas Fechner","Christoph Gaul","Jerome Giovannoni","Johanna Jansen","John Joslin","Philipp Krastel","Eugen Lounkine","John Manchester","Lauren G. Monovich","Anna Paola Pelliccioli","Manuel Schwarze","Michael D. Shultz","Nikolaus Stiefl","Daniel K. Baeschlin"],"year":"November 3, 2020","journal":"Journal of Medicinal Chemistry","group":"Citedby","depth":1,"citations":9},{"doi":"https://doi.org/10.1021/acs.jcim.9b00250","name":"Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms","author":["Robert Schmidt","Emanuel S. R. Ehmki","Farina Ohm","Hans-Christian Ehrlich","Andriy Mashychev","Matthias Rarey"],"year":"May 23, 2019","journal":"Journal of Chemical Information and Modeling","group":"Citedby","depth":1,"citations":13},{"doi":"https://doi.org/10.1021/acs.joc.1c02387","name":"Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results","author":["Luc\u00eda Mor\u00e1n-Gonz\u00e1lez","Maria Besora","Feliu Maseras"],"year":"December 22, 2021","journal":"J. Org. Chem.","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.jpclett.1c03469","name":"Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning","author":["Wei Bin How","Bipeng Wang","Weibin Chu","Alexandre Tkatchenko","Oleg V. Prezhdo"],"year":"December 13, 2021","journal":"J. Phys. Chem. Lett.","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.jpcb.1c08383","name":"Molecular Simulations of Aqueous Electrolytes: Role of Explicit Inclusion of Charge Transfer into Force Fields","author":["Max L. Berkowitz"],"year":"November 22, 2021","journal":"Journal of Physical Chemistry B","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.jpca.1c06264","name":"Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance","author":["S. Ruth Julie Kavitha","Jessie Abraham","Micheal Arockiaraj","Joseph Jency","Krishnan Balasubramanian"],"year":"September 1, 2021","journal":"J. Phys. Chem. A","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acsmedchemlett.1c00251","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.","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.jmedchem.1c00416","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","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.jcim.1c00226","name":"Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembase","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","group":"Citedby","depth":2,"citations":0},{"doi":"https://doi.org/10.1021/acs.chemrestox.0c00006","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.","group":"Citedby","depth":2,"citations":12},{"doi":"https://doi.org/10.1021/acs.est.9b06379","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.","group":"Citedby","depth":2,"citations":100}],"links":[{"source":"https://doi.org/10.1021/acs.jcim.1c01192","target":"https://doi.org/10.1021/acs.jcim.9b00249"},{"source":"https://doi.org/10.1021/acs.chemrev.1c00107","target":"https://doi.org/10.1021/acs.jcim.9b00249"},{"source":"https://doi.org/10.1021/acs.jcim.0c00741","target":"https://doi.org/10.1021/acs.jcim.9b00249"},{"source":"https://doi.org/10.1021/acs.jmedchem.0c01332","target":"https://doi.org/10.1021/acs.jcim.9b00249"},{"source":"https://doi.org/10.1021/acs.jcim.9b00250","target":"https://doi.org/10.1021/acs.jcim.9b00249"},{"source":"https://doi.org/10.1021/acs.joc.1c02387","target":"https://doi.org/10.1021/acs.chemrev.1c00107"},{"source":"https://doi.org/10.1021/acs.jpclett.1c03469","target":"https://doi.org/10.1021/acs.chemrev.1c00107"},{"source":"https://doi.org/10.1021/acs.jpcb.1c08383","target":"https://doi.org/10.1021/acs.chemrev.1c00107"},{"source":"https://doi.org/10.1021/acs.jpca.1c06264","target":"https://doi.org/10.1021/acs.chemrev.1c00107"},{"source":"https://doi.org/10.1021/acsmedchemlett.1c00251","target":"https://doi.org/10.1021/acs.jmedchem.0c01332"},{"source":"https://doi.org/10.1021/acs.jmedchem.1c00416","target":"https://doi.org/10.1021/acs.jmedchem.0c01332"},{"source":"https://doi.org/10.1021/acs.jcim.1c01192","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.chemrev.1c00107","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.jcim.1c00226","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.jcim.0c00741","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.jmedchem.0c01332","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.chemrestox.0c00006","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.est.9b06379","target":"https://doi.org/10.1021/acs.jcim.9b00250"},{"source":"https://doi.org/10.1021/acs.jcim.9b00249","target":"https://doi.org/10.1021/acs.jcim.9b00250"}]}
