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A SARS-CoV-2 Protein Interaction Map Reveals Targets for Drug-Repurposing
A newly described coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which is the causative agent of coronavirus disease 2019 (COVID-19), has infected over 2.3 millionExpand
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ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
TLDR
A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. Expand
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Benchmarking sets for molecular docking.
Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of grossExpand
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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
A key metric to assess molecular docking remains ligand enrichment against challenging decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for optimization haveExpand
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Relating protein pharmacology by ligand chemistry
The identification of protein function based on biological information is an area of intense research. Here we consider a complementary technique that quantitatively groups and relates proteins basedExpand
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Automated docking with grid‐based energy evaluation
The ability to generate feasible binding orientations of a small molecule within a site of known structure is important for ligand design. We present a method that combines a rapid, geometric dockingExpand
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Predicting new molecular targets for known drugs
Although drugs are intended to be selective, at least some bind to several physiological targets, explaining side effects and efficacy. Because many drug–target combinations exist, it would be usefulExpand
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Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs.
Pressured by antibiotic use, resistance enzymes have been evolving new activities. Does such evolution have a cost? To investigate this question at the molecular level, clinically isolated mutants ofExpand
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Rapid behavior—based identification of neuroactive small molecules in the zebrafish
Neuroactive small molecules are indispensable tools for treating mental illnesses and dissecting nervous system function. However, it has been difficult to discover novel neuroactive drugs. Here, weExpand
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A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening.
High-throughput and virtual screening are widely used to discover novel leads for drug design. On examination, many screening hits appear non-drug-like: they act noncompetitively, show littleExpand
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