Concepedia

Automated design of ligands to polypharmacological profiles

Jérémy Besnard, G.F. Ruda, Vincent Setola, Keren Abecassis, Ramona M. Rodriguiz, Xi‐Ping Huang, Suzanne Norval, Maria F. Sassano, Antony I. Shin, Lauren Webster,

Nature · 2012 · 845 citations · 44 references

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44

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

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Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

, , +15

ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento et al. · Nucleic Acids Research · 2011 · 4.5K citations · Full text

, , +17

The Properties of Known Drugs. 1. Molecular Frameworks

Guy W. Bemis, Mark A. Murcko · Journal of Medicinal Chemistry · 1996 · 2.5K citations

, , +6

Relating protein pharmacology by ligand chemistry

Michael J. Keiser, Bryan L. Roth, Blaine N. Armbruster et al. · Nature Biotechnology · 2007 · 2.4K citations · Full text

, , +14