In the present work, we report compilation and analysis of 245 drugs, including small and
macromolecules approved by the US FDA from 2015 until June 2020. Nearly 29% of the …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

With renewed interest in free energy methods in contemporary structure-based drug design,
there is a pressing need to validate against multiple targets and force fields to assess the …

Background Opicapone is a novel, once-daily, potent third-generation catechol-O-
methyltransferase inhibitor. We aimed to assess the safety and efficacy of opicapone as an …

Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in developing theoretical models that …

Underpinning all drug discovery projects is the interaction between a drug and its target,
usually a protein. Thus, improved methods for predicting the magnitude of protein–ligand …

Inhibitors of catechol-O-methyltransferase (COMT) are commonly used as an adjunct to
levodopa in patients with Parkinson's disease (PD) for the amelioration of wearing-off …

Computational techniques see widespread use in pharmaceutical drug discovery, but
typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free …

Alchemical free energy calculations hold increasing promise as an aid to drug discovery
efforts. However, applications of these techniques in discovery projects have been relatively …