Bromodomains: a new target class for drug development
AG Cochran, AR Conery, RJ Sims III - Nature Reviews Drug Discovery, 2019 - nature.com
Less than a decade ago, it was shown that bromodomains, acetyl lysine 'reader'modules
found in proteins with varied functions, were highly tractable small-molecule targets. This is …
found in proteins with varied functions, were highly tractable small-molecule targets. This is …
Atomistic simulations of membrane ion channel conduction, gating, and modulation
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
A chemical toolbox for the study of bromodomains and epigenetic signaling
Bromodomains (BRDs) are conserved protein interaction modules which recognize (read)
acetyl-lysine modifications, however their role (s) in regulating cellular states and their …
acetyl-lysine modifications, however their role (s) in regulating cellular states and their …
Water molecules at protein–drug interfaces: computational prediction and analysis methods
The fundamental importance of water molecules at drug–protein interfaces is now widely
recognised and a significant feature in structure-based drug design. Experimental methods …
recognised and a significant feature in structure-based drug design. Experimental methods …
[HTML][HTML] Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [article v1. 0]
DF Hahn, CI Bayly, ML Boby… - Living journal of …, 2022 - ncbi.nlm.nih.gov
Free energy calculations are rapidly becoming indispensable in structure-enabled drug
discovery programs. As new methods, force fields, and implementations are developed …
discovery programs. As new methods, force fields, and implementations are developed …
Enhancing water sampling in free energy calculations with grand canonical Monte Carlo
The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is
becoming increasingly routine in structure-based drug discovery. Most FEP packages use …
becoming increasingly routine in structure-based drug discovery. Most FEP packages use …
Molecular basis for the N-terminal bromodomain-and-extra-terminal-family selectivity of a dual kinase–bromodomain inhibitor
As regulators of transcription, epigenetic proteins that interpret post-translational
modifications to N-terminal histone tails are essential for maintaining cellular homeostasis …
modifications to N-terminal histone tails are essential for maintaining cellular homeostasis …
Enhancing sampling of water rehydration on ligand binding: a comparison of techniques
Water often plays a key role in protein structure, molecular recognition, and mediating
protein–ligand interactions. Thus, free energy calculations must adequately sample water …
protein–ligand interactions. Thus, free energy calculations must adequately sample water …
SAR by (Protein-Observed) 19F NMR
A Divakaran, SE Kirberger… - Accounts of chemical …, 2019 - ACS Publications
Conspectus Inhibitor discovery for protein–protein interactions has proven difficult due to the
large protein surface areas and dynamic interfaces involved. This is particularly the case …
large protein surface areas and dynamic interfaces involved. This is particularly the case …
A structure-based design approach for generating high affinity BRD4 D1-selective chemical probes
H Cui, A Divakaran, ZJ Hoell… - Journal of medicinal …, 2022 - ACS Publications
Chemical probes for epigenetic proteins are essential tools for dissecting the molecular
mechanisms for gene regulation and therapeutic development. The bromodomain and extra …
mechanisms for gene regulation and therapeutic development. The bromodomain and extra …