Synthesis of new 3-aryl-4,5-dihydropyrazole-1-carbothioamide derivatives. An investigation on their ability to inhibit monoamine oxidase

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

The Protein Data Bank

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

Life Sciences, Biochemistry, Bioinformatics +10

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

Life Sciences, Bioinformatics, Molecular Biology +17

LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Gerhard Wolber, Thierry Langer · Journal of Chemical Information and Modeling · 2004 · 2K citations

Pharmacy, Medicinal Chemistry, Pharmacology +17