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· publication by Schrödinger author
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, Lijie Wu, Shenhui Liu, Xiao Liu, Xiaoling Cao, Cui Zhou, Jinyi Zhang, You Fu, Yu Guo, Yiran Wu, Qiwen Tan, Ling Wang, Junlin Liu, Longquan Jiang, Zhongbo Fan, Yuan Pei, Jingyi Yu, Jianjun Cheng, Suwen Zhao, Xiaojiang Hao, Zhi-Jie Liu, Tian Hua
Science, 2022, 377(6612), 1298-1304View
Materials Science
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, H.; Selvaggio, G.; Pearlstein, R.A.
BioRxiv, 2020, Preprint, XXX-XXXView
Small Molecule Drug Discovery
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
J. Med. Chem., 2020, 63(6), 3004–3027View
Small Molecule Drug Discovery
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882View
Materials Science
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
J. Chem. Inf. Model., 2017, 57 (6), 1286–1299View
Small Molecule Drug Discovery
Adverse Drug Reactions Triggered by the Common HLA-B*57:01 Variant: A Molecular Docking Study
Van Den Driessche, G.; Fourches, D.
J. Cheminform., 2017, 9 (13), 1-17View
Small Molecule Drug Discovery
·Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, D.; Hall, M.L.; Lenselink, E.B.; Beuming, T.; Qi, J.; Bradner, J.; Sherman, W.
J. Chem. Inf. Model., 2016, 56 (12), 2388–2400View
Small Molecule Drug Discovery
·AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling
Dixon, S.L.; Duan, J.; Smith, E.; Von Bargen, C.D.; Sherman, W.; Repasky, M.P.
Future Med. Chem., 2016, 8 (15), 1825-1839View
Small Molecule Drug Discovery
Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Foudah, A.I.; Sallam, A.A.; Akl, M.R.; El Sayed, K.A.
Eur. J. Med. Chem., 2014, 73, 310-324View
Small Molecule Drug Discovery
The marine-derived sipholenol A-4-O-3′,4′-dichlorobenzoate inhibits breast cancer growth and motility in vitro and in vivo through the suppression of Brk and FAK signaling
Akl, M.R.; Foudah, A.I.; Ebrahim, H.Y.; Meyer, S.A.; El Sayed, K.A.
Mar. Drugs, 2014, 12(4), 2282-2304View