Forging the basis for develo** protein–ligand interaction scoring functions
Z Liu, M Su, L Han, J Liu, Q Yang, Y Li… - Accounts of chemical …, 2017 - ACS Publications
Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …
evaluation of protein–ligand interactions. They are often applied in combination with …
Docking-based inverse virtual screening: methods, applications, and challenges
X Xu, M Huang, X Zou - Biophysics reports, 2018 - Springer
Identifying potential protein targets for a small-compound ligand query is crucial to the
process of drug development. However, there are tens of thousands of proteins in human …
process of drug development. However, there are tens of thousands of proteins in human …
CSAR 2014: a benchmark exercise using unpublished data from pharma
The 2014 CSAR Benchmark Exercise was the last community-wide exercise that was
conducted by the group at the University of Michigan, Ann Arbor. For this event …
conducted by the group at the University of Michigan, Ann Arbor. For this event …
Identifying the molecular target sites for CFTR potentiators GLPG1837 and VX-770
The past two decades have witnessed major breakthroughs in develo** compounds that
target the chloride channel CFTR for the treatment of patients with cystic fibrosis. However …
target the chloride channel CFTR for the treatment of patients with cystic fibrosis. However …
Two-stage electro–mechanical coupling of a KV channel in voltage-dependent activation
In voltage-gated potassium (KV) channels, the voltage-sensing domain (VSD) undergoes
sequential activation from the resting state to the intermediate state and activated state to …
sequential activation from the resting state to the intermediate state and activated state to …
An allosteric modulator activates BK channels by perturbing coupling between Ca2+ binding and pore opening
BK type Ca2+-activated K+ channels activate in response to both voltage and Ca2+. The
membrane-spanning voltage sensor domain (VSD) activation and Ca2+ binding to the …
membrane-spanning voltage sensor domain (VSD) activation and Ca2+ binding to the …
A PIP2 substitute mediates voltage sensor-pore coupling in KCNQ activation
Abstract KCNQ family K+ channels (KCNQ1-5) in the heart, nerve, epithelium and ear
require phosphatidylinositol 4, 5-bisphosphate (PIP2) for voltage dependent activation …
require phosphatidylinositol 4, 5-bisphosphate (PIP2) for voltage dependent activation …
Template‐guided method for protein–ligand complex structure prediction: Application to CASP15 protein–ligand studies
Abstract Critical Assessment of Structure Prediction 15 (CASP15) added a new category of
ligand prediction to promote the development of protein/RNA‐ligand modeling methods …
ligand prediction to promote the development of protein/RNA‐ligand modeling methods …
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2
Abstract The 2016 D3R Grand Challenge 2 provided an opportunity to test multiple protein–
ligand docking protocols on a set of ligands bound to farnesoid X receptor that has many …
ligand docking protocols on a set of ligands bound to farnesoid X receptor that has many …
Protein–ligand docking using FFT based sampling: D3R case study
Fast Fourier transform (FFT) based approaches have been successful in application to
modeling of relatively rigid protein–protein complexes. Recently, we have been able to …
modeling of relatively rigid protein–protein complexes. Recently, we have been able to …