Design, synthesis and molecular modeling studies of few chalcone analogues of benzimidazole for epidermal growth factor receptor inhibitor in search of useful anticancer agent

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

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +13

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.4K citations

Natural Sciences, Chemistry, Physics +14

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics · 2013 · 7.6K citations · Full text

Natural Sciences, Chemistry, High-performance Computing +17

Anatomy of protein pockets and cavities: Measurement of binding site geometry and implications for ligand design

Jie Liang, Clare Woodward, Herbert Edelsbrunner · Protein Science · 1998 · 1.1K citations · Full text

Life Sciences, Biochemistry, Bioinformatics +17