Quantitative structure—activity relationships (QSARs) attempt to correlate chemical structure
with activity using statistical approaches. The QSAR models are useful for various purposes …

Proteochemometric (PCM) modelling is a computational method to model the bioactivity of
multiple ligands against multiple related protein targets simultaneously. Hence it has been …

The Organic Chemistry of Drug Design and Drug Action, Third Edition, represents a unique
approach to medicinal chemistry based on physical organic chemical principles and …

In this Account, we focus on molecular dynamics (MD) simulations involving fully solvated
nucleic acids. Historically, MD simulations were first applied to proteins and several years …

Neuraminidase is a surface glycoprotein of influenza viruses that cleaves terminal sialic
acids from carbohydrates. It is critical for viral release from infected cells and facilitates viral …

The androgen receptor (AR) is a ligand-dependent transcription factor that has an essential
role in the normal growth, development, and maintenance of the prostate gland. The AR is …

With the advances in computational resources, there is an increasing urge among the
computational researchers to make the in silico approaches fast, convenient, reproducible …

A method has been developed for prediction of binding affinities between proteins and
peptides. We exemplify the method through its application to binding predictions of peptides …

The extracellular ribonuclease barnase and its intracellular inhibitor barstar bind fast and
with high affinity. Although extensive experimental and theoretical studies have been carried …

Abstract Auxin Binding Protein 1 (ABP1) is ubiquitous in green plants. It binds the
phytohormone auxin with high specificity and affinity, but its role in auxin-induced processes …