Fragment-based lead discovery and design has and continues to show increasing promise
in drug discovery. In this article, the current state of the art in terms of hot-spot …

Introduction: A high-quality drug must achieve a balance of physicochemical and absorption,
distribution, metabolism and elimination properties, safety and potency against its …

Protein–protein interactions encompass large surface areas, but often a handful of key
residues dominate the binding energy landscape. Rationally designed small molecule …

A compound's synthetic accessibility (SA) is an important aspect of drug design, since in
some cases computer-designed compounds cannot be synthesized. There have been …

Abstract Structure‐based design (SBD) can be used for the design and/or optimization of
new inhibitors for a biological target. Whereas de novo SBD is rarely used, most reports on …

This paper describes a similarity-driven simple evolutionary approach to producing
candidate molecules of new drugs. The aim of the method is to explore the candidates that …

A method for the automated generation of realistic, synthetically accessible transition metal
and organometallic complexes is described. Computational tools were designed to generate …

The high sequence conservation of druggable pockets of closely related proteins can make
it challenging to develop selective inhibitors. We designed a new drug discovery approach …

Background Chemical space is virtual space occupied by all chemically meaningful organic
compounds. It is an important concept in contemporary chemoinformatics research, and its …

In the first stage of development of new drugs, various lead compounds with high activity are
required. To design such compounds, we focus on chemical space defined by structural …