Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Materials development has historically been driven by human needs and desires, and this is
likely to continue in the foreseeable future. The global population is expected to reach ten …

Abstract Introduction PaDEL‐Descriptor is a software for calculating molecular descriptors
and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors …

This article provides an introduction to and review of the field of computer-aided molecular
design (CAMD). It is intended to be approachable for the absolute beginner as well as useful …

Virtual filtering and screening of combinatorial libraries have recently gained attention as
methods complementing the high-throughput screening and combinatorial chemistry. These …

Novel molecular descriptors based on a leverage matrix similar to that defined in statistics
and usually used for regression diagnostics are presented. This leverage matrix, called …

This review consists of four parts, each treating a different aspect of chemical graph theory:(i)
recent developments in molecular connectivity theory,(ii) drug design using a chemical …

Research applications in chemoinformatics and toxicoinformatics increasingly use
representations of molecules in the form of numerical descriptors that capture the structural …

Machine-learned ranking models have been developed for the prediction of substrate-
specific cross-coupling reaction conditions. Data sets of published reactions were curated …

A series of esters (Ia–k), substituted derivatives (IIa–d) and amides (IIIa–q) of cinnamic acid
were synthesized and evaluated as antibacterial and antifungal agents. All the derivatives …