Recent Publications
2008
Irwin JJ, Using ZINC to acquire a virtual screening library, Curr Protoc Bioinformatics (2008) Unit 14.6.
Irwin JJ, Community benchmarks for virtual screening, J Comput Aided Mol Des (2008) 22, 193-9 (Review/opinion article) PDF
Hert J, Keiser M, Irwin JJ, Oprea TI and Shoichet BK, Quantifying the relationships among drug classes, J. Chem Inf Mod (2008) 48, 755-65. PDF
Babaoglu, B, Simeonov, A, Irwin JJ, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP and Shoichet BK, A comprehensive mechanistic analysis of hits from high throughput and docking screens against beta lactamase, J. Med. Chem. (2008) 51, 2502-11. PDF
2007
Keiser MJ, Rother BL, Armbruster BN, Ernsberger P, Irwin JJ* and Shoichet BK, "Relating Protein Pharmacology by Ligand Chemistry", Nature Biotechnology (2007) 25, 197-206.2006
Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin JJ and Shoichet BK, "Predicting Substrates by Docking High-Energy Intermediates to Enzyme Structures", J. Am. Chem. Soc. (2006) 128, 15882-15891. (DOI).Huang N, Shoichet BK* and Irwin JJ*, "Benchmarking Sets for Molecular Docking", J. Med. Chem (2006) 49(23), 6789-6801 (DOI).
Irwin JJ, "How good is your screening library?" (Review), Curr. Op. Chem. Biol. , (2006) 10(4), 352-6. DOI.
Huang N, Kalyanaraman C, Irwin JJ and Jacobson MP, "Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening." J. Chem. Inf. Model (2006) 46(1),243-53. DOI.
Irwin JJ, Raushel FM, Shoichet BK, "Virtual screening against metalloenzymes for inhibitors and substrates.", Biochemistry (2005) 44(37),12316-28. DOI.
Irwin JJ and Shoichet BK, ZINC - A free database of commercially available compounds for virtual screening J. Chem. Inf. Comput. Sci. (2005) 45(1):177-82 [ PDF, DOI].
earlier
Shoichet BK, McGovern SL, Wei B, Irwin JJ. Lead discovery using molecular docking (Review). Current Opinion in Chemical Biology 6, 439-446 (2002). [PubMed | DOI]Atreya CE, Johnson EF, Irwin JJ, Dow A, Massimine KM, Coppens I, Stempliuk V, Beverley S, Joiner KA, Shoichet BK, Anderson KS. A molecular docking strategy identifies eosin B as a non-active Site Inhibitor of protozoal bifunctional thymidylate synthase-dihydrofolate reductase. Journal of Biological Chemistry 278 (16) 14092-100 (2003). [PubMed | DOI]