bkslab.orgAggregator Advisor Shoichet Laboratory @ UCSF

University of California, San Francisco About UCSF Search UCSF UCSF Medical Center Shoichet Laboratory Overview Projects People Publications TakeAways -- -- Applications -- -- DOCK -- DOCK Blaster -- ZINC -- SEA -- DUD -- DUD-E -- -- -- Applications Lab SOPs Contact Recent results from Shoichet Lab The genesis of computational chemistry & biology at UCSF -- -- -- D4 dopamine receptor high-resolution structures enable the discovery of selective agonists Wang, et al., Science , 2017 Discovery of new GPCR ligands to illuminate new biology BL Roth, JJ Irwin, BK Shoichet, Nature Chem. Biol. , 2017 In silico design of novel probes for the atypical opioid receptor MRGPRX2 K Lansu, J Karpiak, et al., Nature Chem. Biol. , 2017 -- -- -- Structure-based discovery of opioid analgesics with reduced side effects A Manglik, H Lin, D Aryal, et al., Nature , 2016 Testing inhomogeneous solvation theory in structure-based ligand discovery T Balius, M Fischer, R Stein, et al., PNAS , 2017 Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets M Maciejewski et al., Elife , 2017 A new spin on antibody–drug conjugates: trastuzumab-fulvestrant colloidal drug aggregates target HER2-positive cells Ahil Ganesh et al., ACS Appl. Mat & Interfaces 2017 Crystal Structure of an LSD-Bound Human Serotonin Receptor D Wacker, et al., A Levit & BL Roth. Cell 2017 Identification of Novel Smoothened Ligands Using Structure-Based Docking C LeCroix, I Fish, et al., PLoS One 2016 Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction M O’Meara, et al., PLoS One , 2016 A Molecular Basis for Innovation in Drug Excipients J Irwin, J Pottel et al., Clin Pharmacol Ther. , 2016 Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics H Lee, M Fischer, et al., JACS 2016 Internal Structure & Preferential Protein Binding of Colloidal Aggregates D Duan, H Torosyan et al., ACS Chem Biol. , 2017 Previous Next Shoichet Lab, Department of Pharmaceutical Chemistry, UCSF...