Role of molecular dynamics and related methods in drug discovery
Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
Role of computational methods in going beyond X-ray crystallography to explore protein structure and dynamics
Protein structural biology came a long way since the determination of the first three-
dimensional structure of myoglobin about six decades ago. Across this period, X-ray …
dimensional structure of myoglobin about six decades ago. Across this period, X-ray …
Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery
Introduction Small molecules often bind to multiple targets, a behavior termed
polypharmacology. Anticipating polypharmacology is essential for drug discovery since …
polypharmacology. Anticipating polypharmacology is essential for drug discovery since …
Holo-like and druggable protein conformations from enhanced sampling of binding pocket volume and shape
Understanding molecular recognition of small molecules by proteins in atomistic detail is key
for drug design. Molecular docking is a widely used computational method to mimic ligand …
for drug design. Molecular docking is a widely used computational method to mimic ligand …
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …
by which biological partners such as a protein and a drug interact and bind to each other …
In-silico screening and molecular dynamics simulation of quinazolinone derivatives as PARP1 and STAT3 dual inhibitors: a novel DML approaches
S Dilipkumar, V Karthik, S Dk… - Journal of …, 2024 - Taylor & Francis
Modern cancer therapy now routinely employs the blocking of many oncoproteins or
pathways. With two or more medicines, multiple inhibitions are often accomplished via DML …
pathways. With two or more medicines, multiple inhibitions are often accomplished via DML …
Concepts and Molecular Aspects in the Polypharmacology of PARP‐1 Inhibitors
Recent years have witnessed a renewed interest in PARP‐1 inhibitors as promising
anticancer agents with multifaceted functions. Particularly exciting developments include the …
anticancer agents with multifaceted functions. Particularly exciting developments include the …
Computational structure‐based drug design: Predicting target flexibility
The role of molecular modeling in drug design has experienced a significant revamp in the
last decade. The increase in computational resources and molecular models, along with …
last decade. The increase in computational resources and molecular models, along with …
Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations
Pharmacophore modeling is a widely used technique in computer-aided drug discovery.
Structure-based pharmacophore models of a ligand in complex with a protein have proven …
Structure-based pharmacophore models of a ligand in complex with a protein have proven …
Flow synthesis and biological activity of aryl sulfonamides as selective carbonic anhydrase IX and XII inhibitors
A series of secondary and tertiary aryl sulfonamides were synthesized under flow conditions
and evaluated for their ability to selectively inhibit tumor-associated carbonic anhydrase …
and evaluated for their ability to selectively inhibit tumor-associated carbonic anhydrase …