Drug discovery is a challenging multi-objective problem where numerous pharmaceutically
important objectives need to be adequately satisfied for a solution to be found. The problem …

This paper reviews the application of multiobjective optimization in the fields of
bioinformatics and computational biology. A survey of existing work, organized by …

The latest book on Genetic Programming, Poli, Langdon and McPhee's (with contributions
from John R. Koza) A Field Guide to Genetic Programming represents an exciting landmark …

The task of generating a nonredundant set of low-energy conformations for small molecules
is of fundamental importance for many molecular modeling and drug-design methodologies …

Artificial intelligence and multiobjective optimization represent promising solutions to bridge
chemical and biological landscapes by addressing the automated de novo design of …

Understanding structure–activity relationships (SARs) for a given set of molecules allows
one to rationally explore chemical space and develop a chemical series optimizing multiple …

A quantitative structure-activity relationship (QSAR) relates quantitative chemical structure
attributes (molecular descriptors) to a biological activity. QSAR studies have now become …

Introduction: Lipophilicity, expressed as the octanol-water partition coefficient, constitutes the
most important property in drug action, influencing both pharmacokinetic and …

Herein, a robust and reproducible eXplainable Artificial Intelligence (XAI) approach is
presented, which allows prediction of developmental toxicity, a challenging human-health …

Introduction: Ligand efficiency metrics are almost universally accepted as a valuable
indicator of compound quality and an aid to reduce attrition. Areas covered: In this review …