We present a comprehensive analysis of all ring systems (both heterocyclic and
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …

Abstract Machine learning (ML) promises to tackle the grand challenges in chemistry and
speed up the generation, improvement and/or ordering of research hypotheses. Despite the …

We have analyzed the rings, ring systems, and frameworks in drugs listed in the FDA
Orange Book to understand the frequency, timelines, molecular property space, and the …

The concept of drug-likeness, established from the analyses of the physiochemical
properties or/and structural features of existing small organic drugs or/and drug candidates …

A simple pharmacophore point filter has been developed that discriminates between drug-
like and nondrug-like chemical matter. It is based on the observation that nondrugs are often …

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 …

High-throughput and virtual screening are important components of modern drug discovery
research. Typically, these screening technologies are considered distinct approaches, as …

The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

Recently, one of the key trends in the pharmaceutical industry has been the integration of
what have traditionally been considered 'development'activities into the early phases of drug …