Nonspecific binding—fundamental concepts and consequences for biosensing applications
A Frutiger, A Tanno, S Hwu, RF Tiefenauer… - Chemical …, 2021 - ACS Publications
Nature achieves differentiation of specific and nonspecific binding in molecular interactions
through precise control of biomolecules in space and time. Artificial systems such as …
through precise control of biomolecules in space and time. Artificial systems such as …
Molecular dynamics simulations and novel drug discovery
X Liu, D Shi, S Zhou, H Liu, H Liu… - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …
structural information on biomacromolecules but also a wealth of energetic information …
Hydrogen-bond donors in drug design
PW Kenny - Journal of Medicinal Chemistry, 2022 - ACS Publications
Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …
The role of ligand efficiency metrics in drug discovery
The judicious application of ligand or binding efficiency metrics, which quantify the
molecular properties required to obtain binding affinity for a drug target, is gaining traction in …
molecular properties required to obtain binding affinity for a drug target, is gaining traction in …
Interaction entropy: A new paradigm for highly efficient and reliable computation of protein–ligand binding free energy
Efficient and reliable calculation of protein–ligand binding free energy is a grand challenge
in computational biology and is of critical importance in drug design and many other …
in computational biology and is of critical importance in drug design and many other …
A medicinal chemist's guide to molecular interactions
Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …
interactions between two partner molecules. Structure-based drug design seeks to identify …
Recent advances in molecular docking for the research and discovery of potential marine drugs
G Chen, AJ Seukep, M Guo - Marine drugs, 2020 - mdpi.com
Marine drugs have long been used and exhibit unique advantages in clinical practices.
Among the marine drugs that have been approved by the Food and Drug Administration …
Among the marine drugs that have been approved by the Food and Drug Administration …
Binding of tolperisone hydrochloride with human serum albumin: effects on the conformation, thermodynamics, and activity of HSA
Tolperisone hydrochloride (TH) has muscle relaxant activity and has been widely used for
several years in clinical practice to treat pathologically high skeletal muscle tone (spasticity) …
several years in clinical practice to treat pathologically high skeletal muscle tone (spasticity) …
Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
M Amaral, DB Kokh, J Bomke, A Wegener… - Nature …, 2017 - nature.com
Abstract Structure-based drug design has often been restricted by the rather static picture of
protein–ligand complexes presented by crystal structures, despite the widely accepted …
protein–ligand complexes presented by crystal structures, despite the widely accepted …
Privileged structures: efficient chemical “navigators” toward unexplored biologically relevant chemical spaces
In the search for new therapeutic agents for currently incurable diseases, attention has
turned to traditionally “undruggable” targets, and collections of drug-like small molecules …
turned to traditionally “undruggable” targets, and collections of drug-like small molecules …