This chapter is a review of the most recent developments in the field of pharmacophore
modeling, covering both methodology and application. Pharmacophore-based virtual …

Modern drug discovery involves the simultaneous optimization of many physicochemical
and biological properties that transcends the historical focus on bioactivity alone. The …

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 …

Improving the profile of a molecule for the drug-discovery process requires the simultaneous
optimization of numerous, often competing objectives. Traditionally, standard …

Natural products have been exposed to a long selection process to interact with biological
targets and are therefore a valuable source for ideas for novel chemical entities in drug …

Background Conformation generation is a ubiquitous problem in molecule modelling. Many
applications require sampling the broad molecular conformational space or perceiving the …

Introduction: Drug discovery and development is a typical multi-objective problem and its
successes or failures depend on the simultaneous control of numerous, often conflicting …

A multiobjective optimization algorithm was proposed for the automated integration of
structure-and ligand-based molecular design. Driven by a genetic algorithm, the herein …

The flexible superimposition of biologically active ligands is a crucial step in ligand-based
drug design. Here we present pharmACOphore, a new approach for pairwise as well as …

This book focuses on the modern approach to the isolation of biologically active natural
products and provides numerous examples of the isolation and characterization of …