ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K. Suzie Byun et al. · Journal of Molecular Structure THEOCHEM · 1999 · 2.1K citations

Natural Sciences, Chemistry, Physics +8

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

J. Mol. Struct. (Theochem)

Ranbir Singh, Bimalendu Deb · Journal of Molecular Structure THEOCHEM · 1996 · 1.8K citations

Natural Sciences, Chemistry, Crystal Structure +2

Structural Mechanism for STI-571 Inhibition of Abelson Tyrosine Kinase

Thomas H. Schindler, William G. Bornmann, Patricia Pellicena et al. · Science · 2000 · 1.8K citations

Life Sciences, Medicinal Chemistry, Pharmacology +16

IMOMM: A new integrated <i>ab initio</i> + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry · 1995 · 1.7K citations

Natural Sciences, Chemistry, Computational Chemistry +13