Synthesis, biological screening and in silico studies of new N-phenyl-4-(1,3-diaryl-1H-pyrazol-4-yl)thiazol-2-amine derivatives as potential antifungal and antitubercular agents

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

Life Sciences, Biochemistry, Bioinformatics +10

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +9

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

Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack et al. · Journal of Chemical Information and Modeling · 2021 · 6.7K citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +15

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires, Tom L. Blundell, David B. Ascher · Journal of Medicinal Chemistry · 2015 · 5.4K citations · Full text

Pharmacy, Pharmacokinetics, Pharmacology +17

Constant pressure molecular dynamics simulation: The Langevin piston method

Scott E. Feller, Yuhong Zhang, Richard W. Pastor et al. · The Journal of Chemical Physics · 1995 · 4.5K citations

Natural Sciences, Chemistry, Physics +17