ZINC20A Free Ultralarge-Scale Chemical Database for Ligand Discovery

by Irwin, John J, Tang, Khanh G, Young, Jennifer, Dandarchuluun, Chinzorig, Wong, Benjamin R, Khurelbaatar, Munkhzul, Moroz, Yurii S, Mayfield, John, Sayle, Roger A
Published in Journal of chemical information and modeling

Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance

by Chen, Jiahui, Wang, Rui, Gilby, Nancy Benovich, Wei, Guo-Wei
Published in Journal of chemical information and modeling

GuacaMol: Benchmarking Models for de Novo Molecular Design

by Brown, Nathan, Fiscato, Marco, Segler, Marwin H.S, Vaucher, Alain C
Published in Journal of chemical information and modeling

Deep Learning in Chemistry

by Mater, Adam C, Coote, Michelle L
Published in Journal of chemical information and modeling

In Memoriam: Dr. George W. A. Milne

by Merz, Kenneth M.
Published in Journal of chemical information and modeling

ZINC 15 – Ligand Discovery for Everyone

by Sterling, Teague, Irwin, John J
Published in Journal of chemical information and modeling

A New Machine-Learning Tool for Fast Estimation of Liquid Viscosity. Application to Cosmetic Oils

by Goussard, Valentin, Duprat, François, Ploix, Jean-Luc, Dreyfus, Gérard, Nardello-Rataj, Véronique, Aubry, Jean-Marie
Published in Journal of chemical information and modeling

The Synthesizability of Molecules Proposed by Generative Models

by Gao, Wenhao, Coley, Connor W
Published in Journal of chemical information and modeling

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

by Jaeger, Sabrina, Fulle, Simone, Turk, Samo
Published in Journal of chemical information and modeling

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

by Cournia, Zoe, Allen, Bryce, Sherman, Woody
Published in Journal of chemical information and modeling

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

by Scalia, Gabriele, Grambow, Colin A, Pernici, Barbara, Li, Yi-Pei, Green, William H
Published in Journal of chemical information and modeling

Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery

by Preuer, Kristina, Renz, Philipp, Unterthiner, Thomas, Hochreiter, Sepp, Klambauer, G Uuml Nter
Published in Journal of chemical information and modeling

Graph Convolutional Neural Networks for Predicting Drug-Target Interactions

by Torng, Wen, Altman, Russ B
Published in Journal of chemical information and modeling

Explainable Graph Neural Networks with Data Augmentation for Predicting p K a of C–H Acids

by An, Hongle, Liu, Xuyang, Cai, Wensheng, Shao, Xueguang
Published in Journal of chemical information and modeling

Beware of R 2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

by Alexander, D. L. J, Tropsha, A, Winkler, David A
Published in Journal of chemical information and modeling

TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials

by Gao, Xiang, Ramezanghorbani, Farhad, Isayev, Olexandr, Smith, Justin S, Roitberg, Adrian E
Published in Journal of chemical information and modeling

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

by Coley, Connor W, Barzilay, Regina, Green, William H, Jaakkola, Tommi S, Jensen, Klavs F
Published in Journal of chemical information and modeling

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

by Schindler, Christina E. M, Baumann, Hannah, Blum, Andreas, Böse, Dietrich, Buchstaller, Hans-Peter, Burgdorf, Lars, Cappel, Daniel, Chekler, Eugene, Czodrowski, Paul, Dorsch, Dieter, Eguida, Merveille K. I, Follows, Bruce, Fuchß, Thomas, Grädler, Ulrich, Gunera, Jakub, Johnson, Theresa, Jorand Lebrun, Catherine, Karra, Srinivasa, Klein, Markus, Knehans, Tim, Koetzner, Lisa, Krier, Mireille, Leiendecker, Matthias, Leuthner, Birgitta, Li, Liwei, Mochalkin, Igor, Musil, Djordje, Neagu, Constantin, Rippmann, Friedrich, Schiemann, Kai, Schulz, Robert, Steinbrecher, Thomas, Tanzer, Eva-Maria, Unzue Lopez, Andrea, Viacava Follis, Ariele, Wegener, Ansgar, Kuhn, Daniel
Published in Journal of chemical information and modeling

Issue Editorial Masthead

Published in Journal of chemical information and modeling

Issue Publication Information

Published in Journal of chemical information and modeling