Shoichet Laboratory





Take aways

DOCK   DOCK Blaster





Recent results from the lab

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