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| Neysa Nevins, GlaxoSmithKline Pharmaceuticals |
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Neysa Nevins has been working as a computational chemist at GlaxoSmithKline for the past five years. She enjoys the opportunity to collaborate with other chemists, biologists, and biochemists towards developing candidate drug molecules. Before entering industry, she taught physical chemistry and developed a molecular science course for non-science majors at Elizabethtown College. She co-organized a three day Docking & Scoring symposium for the August 2004 ACS meeting and is very interested in progress in this area.
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A Critical Assessment of Docking Programs and Scoring Functions
Neysa Nevins, GlaxoSmithKline Pharmaceuticals
In an effort to understand the strengths and weaknesses of docking programs and scoring functions, an evaluation of ten docking programs and 37 scoring functions was conducted against eight proteins of seven protein types for three tasks: binding mode prediction, virtual screening for lead identification, and rank-ordering by affinity for lead optimization. All of the docking programs were able to generate ligand conformations similar to crystallographically determined protein/ligand complex structures for at least one of the targets. However, scoring functions were less successful at distinguishing the crystallographic conformation from the set of docked poses. For virtual screening, docking programs identified active compounds from a pharmaceutically relevant pool of decoy compounds, but no single program or scoring function performed well for all of the targets. For prediction of compound affinity, none of the docking programs or scoring functions made a useful prediction of ligand binding affinity.
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