In silico docking and scoring of fragments

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +15

Functionality maps of binding sites: A multiple copy simultaneous search method

Andrew D. Miranker, Martin Karplus · Proteins Structure Function and Bioinformatics · 1991 · 543 citations

Life Sciences, Biochemistry, Biophysics +17

Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

Gilles Marcou, Didier Rognan · Journal of Chemical Information and Modeling · 2006 · 408 citations

Pharmacy, Bioinformatics, Medicinal Chemistry +17

Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons

Tobias Fink, Heinz Bruggesser, Jean‐Louis Reymond · Angewandte Chemie International Edition · 2005 · 347 citations

Natural Sciences, Chemistry, Computational Chemistry +6

Accommodating Protein Flexibility in Computational Drug Design,

Heather A. Carlson, J. Andrew McCammon · Molecular Pharmacology · 2000 · 324 citations

Life Sciences, Biophysics, Computational Chemistry +12