AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom, +4

Journal of Computational Chemistry

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Richard A. Friesner, Jay L. Banks, Robert B. Murphy, +10

Journal of Medicinal Chemistry

PubChem 2019 update: improved access to chemical data

Sunghwan Kim, Jie Chen, Tiejun Cheng, +10

Nucleic Acids Research

EngineeringChemical AnalysisData RepositoryDatabasesSources Page +17

ZINC 15 – Ligand Discovery for Everyone

Teague Sterling, John J. Irwin

Journal of Chemical Information and Modeling

Improved protein–ligand docking using GOLD

Marcel L. Verdonk, Jason C. Cole, Michael J. Hartshorn, +2

Proteins Structure Function and Bioinformatics

A Fast Flexible Docking Method using an Incremental Construction Algorithm

Matthias Rarey, Bernd Krämer, Thomas Lengauer, +1

Journal of Molecular Biology

EngineeringComputer EngineeringSystems EngineeringIncremental Construction AlgorithmComputational Geometry

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

Stefano Forli, Ruth Huey, Michael E. Pique, +3

Nature Protocols

Virtual DrugVirtual ScreeningEngineeringDrug TargetMedicine +11

A Deep Learning Approach to Antibiotic Discovery

Jonathan Stokes, Kevin Yang, Kyle Swanson, +17

Cell

Antimicrobial Drug DiscoveryAntimicrobial SusceptibilityAntibioticsDeep Learning ApproachMicrobiology +6

Rational design of potent sialidase-based inhibitors of influenza virus replication

Mark von Itzstein, Wen‐Yang Wu, Gaik B. Kok, +15

Nature

Rational DesignMedicineAntiviral TherapySynthetic BiologyVirology +4

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov

Journal of Computational Chemistry

EngineeringBiomolecular Structure PredictionMolecular BiologyMolecular DynamicsMolecular Design +18