Search Results - "Shoichet, BK"

Virtual screening of chemical libraries by Shoichet, Brian K

“…Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s,…”
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Structure-based discovery of opioid analgesics with reduced side effects by Manglik, Aashish, Lin, Henry, Aryal, Dipendra K., McCorvy, John D., Dengler, Daniela, Corder, Gregory, Levit, Anat, Kling, Ralf C., Bernat, Viachaslau, Hübner, Harald, Huang, Xi-Ping, Sassano, Maria F., Giguère, Patrick M., Löber, Stefan, Da Duan, Scherrer, Grégory, Kobilka, Brian K., Gmeiner, Peter, Roth, Bryan L., Shoichet, Brian K.

“…Morphine is an alkaloid from the opium poppy used to treat pain. The potentially lethal side effects of morphine and related opioids—which include fatal…”
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Discovery of new GPCR ligands to illuminate new biology by Roth, Bryan L, Irwin, John J, Shoichet, Brian K

“…Structure-based computational methods have contributed to recent successes in the development of small molecules to study GPCR function and to act as…”
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening by Irwin, John J, Shoichet, Brian K

“…A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. We have…”
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Information Decay in Molecular Docking Screens against Holo, Apo, and Modeled Conformations of Enzymes by McGovern, Susan L, Shoichet, Brian K

“…Molecular docking uses the three-dimensional structure of a receptor to screen a small molecule database for potential ligands. The dependence of docking…”
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Kinase Inhibitors:  Not Just for Kinases Anymore by McGovern, Susan L, Shoichet, Brian K

“…Kinase inhibitors are widely employed as biological reagents and as leads for drug design. Their use is often complicated by their lack of specificity…”
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A Specific Mechanism of Nonspecific Inhibition by McGovern, Susan L, Helfand, Brian T, Feng, Brian, Shoichet, Brian K

“…Promiscuous small molecules plague screening libraries and hit lists. Previous work has found that several nonspecific compounds form submicrometer aggregates,…”
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A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening by McGovern, Susan L, Caselli, Emilia, Grigorieff, Nikolaus, Shoichet, Brian K

“…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…”
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High-throughput assays for promiscuous inhibitors by Guy, R Kip, Shoichet, Brian K, Feng, Brian Y, Shelat, Anang, Doman, Thompson N

“…High-throughput screening (HTS) searches large libraries of chemical compounds for those that can modulate the activity of a particular biological target; it…”
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Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs by Seidler, James, McGovern, Susan L, Doman, Thompson N, Shoichet, Brian K

“…Some small molecules, often hits from screening, form aggregates in solution that inhibit many enzymes. In contrast, drugs are thought to act specifically. To…”
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Evolution of an Antibiotic Resistance Enzyme Constrained by Stability and Activity Trade-offs by Wang, Xiaojun, Minasov, George, Shoichet, Brian K.

“…Pressured by antibiotic use, resistance enzymes have been evolving new activities. Does such evolution have a cost? To investigate this question at the…”
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Soft Docking and Multiple Receptor Conformations in Virtual Screening by Ferrari, Anna Maria, Wei, Binqing Q, Costantino, Luca, Shoichet, Brian K

“…Protein conformational change is an important consideration in ligand-docking screens, but it is difficult to predict. A simple way to account for protein…”
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A Molecular Basis for Innovation in Drug Excipients by Irwin, JJ, Pottel, J, Zou, L, Wen, H, Zuk, S, Zhang, X, Sterling, T, Shoichet, BK, Lionberger, R, Giacomini, KM

“…Excipients are ubiquitous in drug formulation, ensuring that active ingredient drugs are properly released on dosing, retain their properties over time, and…”
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Lead discovery using molecular docking by Shoichet, Brian K, McGovern, Susan L, Wei, Binqing, Irwin, John J

“…As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies…”
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Allosteric Inhibition Through Core Disruption by Horn, James R., Shoichet, Brian K.

“…Although inhibitors typically bind pre-formed sites on proteins, it is theoretically possible to inhibit by disrupting the folded structure of a protein or, in…”
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Structural Bases of Stability–function Tradeoffs in Enzymes by Beadle, Beth M, Shoichet, Brian K

“…The structures of enzymes reflect two tendencies that appear opposed. On one hand, they fold into compact, stable structures; on the other hand, they bind a…”
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Decoys for Docking by Graves, Alan P, Brenk, Ruth, Shoichet, Brian K

“…Molecular docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among…”
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An Ultrahigh Resolution Structure of TEM-1 β-Lactamase Suggests a Role for Glu166 as the General Base in Acylation by Minasov, George, Wang, Xiaojun, Shoichet, Brian K.

“…Although TEM-1 β-lactamase is among the best studied enzymes, its acylation mechanism remains controversial. To investigate this problem, the structure of…”
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Virtual Screening against Metalloenzymes for Inhibitors and Substrates by Irwin, John J, Raushel, Frank M, Shoichet, Brian K

“…Molecular docking uses the three-dimensional structure of a receptor to screen databases of small molecules for potential ligands, often based on energetic…”
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Synergy and Antagonism of Promiscuous Inhibition in Multiple-Compound Mixtures by Feng, Brian Y, Shoichet, Brian K

“…Screening in mixtures is a common approach for increasing the efficiency of high-throughput screening. Here we investigate how the “compound load” of mixtures…”
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