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Xiang Simon Wang
Researcher at Howard University
Publications - 34
Citations - 738
Xiang Simon Wang is an academic researcher from Howard University. The author has contributed to research in topics: Virtual screening & Quantitative structure–activity relationship. The author has an hindex of 16, co-authored 34 publications receiving 643 citations. Previous affiliations of Xiang Simon Wang include University of Washington & University of North Carolina at Chapel Hill.
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Journal ArticleDOI
Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation.
TL;DR: QSAR models for 48 GGTIs with therapeutic potential to treat inflammation, multiple sclerosis, atherosclerosis, and many other diseases are developed and rigorously validated.
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Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands
TL;DR: The novel 5-HT1A actives identified with the QSAR-based virtual screening approach could be potentially developed as novel anxiolytics or potential antischizophrenic drugs.
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Comparative modeling and benchmarking data sets for human histone deacetylases and sirtuin families.
Jie Xia,Ermias Lemma Tilahun,Eyob Hailu Kebede,Terry-Elinor Reid,Liangren Zhang,Xiang Simon Wang +5 more
TL;DR: MUBD-HDACs are the only comprehensive and maximal-unbiased benchmark data sets for HDACs (including Sirtuins) that are available so far and are unique in that they can be applied unbiasedly to both LBVS and SBVS approaches.
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Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity.
TL;DR: These studies suggest that when sufficient amount of data is available to develop and rigorously validate QSAR models such models should be chosen as the preferred virtual screening tool in ligand‐based computational drug discovery as compared to chemical similarity based approaches.
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Direct Detection of Structurally Resolved Dynamics in a Multiconformation Receptor—Ligand Complex
Mary J. Carroll,Anna V. Gromova,Keith R. Miller,Hao Tang,Xiang Simon Wang,Ashutosh Tripathy,Scott F. Singleton,Edward J. Collins,Andrew L. Lee +8 more
TL;DR: High-resolution details of pronounced ~1 ms time scale motions of a receptor-small molecule complex are reported using a combination of NMR and X-ray crystallography to serve as a valuable benchmark for modeling dynamics in other receptor-ligand complexes and prediction of binding affinities.