The art and science of molecular docking
Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
Pareto optimization to accelerate multi-objective virtual screening
The discovery of therapeutic molecules is fundamentally a multi-objective optimization
problem. One formulation of the problem is to identify molecules that simultaneously exhibit …
problem. One formulation of the problem is to identify molecules that simultaneously exhibit …
Targeting ion channels with ultra-large library screening for hit discovery
Ion channels play a crucial role in a variety of physiological and pathological processes,
making them attractive targets for drug development in diseases such as diabetes, epilepsy …
making them attractive targets for drug development in diseases such as diabetes, epilepsy …
First Potent Macrocyclic A3 Adenosine Receptor Agonists Reveal G-Protein and β-Arrestin2 Signaling Preferences
DK Tosh, CL Fisher, V Salmaso, TC Wan… - ACS Pharmacology & …, 2023 - ACS Publications
(N)-Methanocarba adenosine derivatives (A3 adenosine receptor (AR) agonists containing
bicyclo [3.1. 0] hexane replacing furanose) were chain-extended at N 6 and C2 positions …
bicyclo [3.1. 0] hexane replacing furanose) were chain-extended at N 6 and C2 positions …
Identification of mitoxantrone as a potent inhibitor of CDK7/Cyclin H via structure-based virtual screening and In-Vitro validation by ADP-Glo kinase assay
T Somarowthu, RR Patekar, SB Bharate - Bioorganic Chemistry, 2025 - Elsevier
Cyclin-dependent kinases, CDK7 and CDK9 play critical roles in cancer by regulating
transcriptional processes essential for cell proliferation and survival. Their dysregulation …
transcriptional processes essential for cell proliferation and survival. Their dysregulation …
Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved …
M Stampelou, G Ladds… - The Journal of Physical …, 2024 - ACS Publications
A structure-based drug design pipeline that considers both thermodynamic and kinetic
binding data of ligands against a receptor will enable the computational design of improved …
binding data of ligands against a receptor will enable the computational design of improved …
A Systematic Hierarchical Virtual Screening Model for RhlR Inhibitors Based on PCA, Pharmacophore, Docking, and Molecular Dynamics
J Du, J Li, J Wen, J Liu, H **ao, A Zhang… - International …, 2024 - pmc.ncbi.nlm.nih.gov
RhlR plays a key role in the quorum sensing of Pseudomonas aeruginosa. The current
structure–activity relationship (SAR) studies of RhlR inhibitors mainly focus on elucidating …
structure–activity relationship (SAR) studies of RhlR inhibitors mainly focus on elucidating …
Water molecules in the cannabinoid receptor 2 binding site crucially impact the discovery of novel ligands
MM Scharf, M Scott-Dennis, L Borrega-Roman… - 2025 - chemrxiv.org
The cannabinoid receptor 2 (CB2R) is of considerable therapeutic and scientific interest.
Hence, the discovery of novel molecules that target and modulate this receptor, ideally …
Hence, the discovery of novel molecules that target and modulate this receptor, ideally …
A Computational Workflow for Refining AF2 Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive …
A Kolocouris, M Stampelou, G Ladds - 2023 - chemrxiv.org
A drug design pipeline that considers both thermodynamic and kinetic binding data of
ligands against a receptor will enable the computational design of improved drug molecules …
ligands against a receptor will enable the computational design of improved drug molecules …