EasyDock: customizable and scalable docking tool

ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies

(2023) Diego E. Barreto Gomes et al.   Journal of Chemical Information and Modeling

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

(2022) Andreas Luttens et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis of workflow schedulers in simulated distributed environments

(2022) Jakub Beránek et al.   JOURNAL OF SUPERCOMPUTING

Expanding the DNA-encoded library toolbox: identifying small molecules targeting RNA

(2022) Qiuxia Chen et al.   NUCLEIC ACIDS RESEARCH

The Boron Advantage: The Evolution and Diversification of Boron’s Applications in Medicinal Chemistry

(2022) Katia Messner et al.   Pharmaceuticals

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

(2022) Miguel García-Ortegón et al.   Journal of Chemical Information and Modeling

Recent developments in the medicinal chemistry of single boron atom-containing compounds

(2021) Shu Song et al.   Acta Pharmaceutica Sinica B

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

GNINA 1.0: molecular docking with deep learning

(2021) Andrew T. McNutt et al.   Journal of Cheminformatics

Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

(2021) Arman A. Sadybekov et al.   NATURE

A practical guide to large-scale docking

(2021) Brian J. Bender et al.   Nature Protocols

DockStream: a docking wrapper to enhance de novo molecular design

(2021) Jeff Guo et al.   Journal of Cheminformatics

An open-source drug discovery platform enables ultra-large virtual screens

(2020) Christoph Gorgulla et al.   NATURE

Ultra-large library docking for discovering new chemotypes

(2019) Jiankun Lyu et al.   NATURE

The next level in chemical space navigation: going far beyond enumerable compound libraries

(2019) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening

(2016) Rodrigo Quiroga et al.   PLoS One

Application of encoded library technology (ELT) to a protein–protein interaction target: Discovery of a potent class of integrin lymphocyte function-associated antigen 1 (LFA-1) antagonists

(2014) Christopher S. Kollmann et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise

(2013) David Ryan Koes et al.   Journal of Chemical Information and Modeling

VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

(2013) Sally R. Ellingson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of Highly Potent and Selective Small Molecule ADAMTS-5 Inhibitors That Inhibit Human Cartilage Degradation via Encoded Library Technology (ELT)

(2012) Hongfeng Deng et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Smoothed Backbone-Dependent Rotamer Library for Proteins Derived from Adaptive Kernel Density Estimates and Regressions

(2011) Maxim V. Shapovalov et al.   STRUCTURE

Novel trends in high-throughput screening

(2009) Lorenz M Mayr et al.   CURRENT OPINION IN PHARMACOLOGY

Carborane Clusters in Computational Drug Design: A Comparative Docking Evaluation Using AutoDock, FlexX, Glide, and Surflex

(2009) Rohit Tiwari et al.   Journal of Chemical Information and Modeling

Discovery of Boronic Acids as Novel and Potent Inhibitors of Fatty Acid Amide Hydrolase

(2008) Anna Minkkilä et al.   JOURNAL OF MEDICINAL CHEMISTRY