Pharmacophore modeling and applications in drug discovery: challenges and recent advances

• Published in: Drug discovery today Vol. 15; no. 11; pp. 444 - 450
• Main Author: Yang, Sheng-Yong
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01-06-2010; Elsevier
• Subjects: Biological and medical sciences; Drug Design; Drug Discovery - methods; General pharmacology; Humans; Ligands; Medical sciences; Models, Molecular; Pharmaceutical Preparations - chemistry; Pharmaceutical Preparations - metabolism; Pharmaceutical technology. Pharmaceutical industry; Pharmacology. Drug treatments; Protein Binding; Drug; Pharmaceutical technology; Modeling; Pharmacophore; Research and development
• ISSN: 1359-6446; 1878-5832
• DOI: 10.1016/j.drudis.2010.03.013

Pharmacophore approaches have become one of the major tools in drug discovery after the past century's development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening,
de novo design and lead optimization. Despite these successes, pharmacophore approaches have not reached their expected full capacity, particularly in facing the demand for reducing the current expensive overall cost associated with drug discovery and development. Here, the challenges of pharmacophore modeling and applications in drug discovery are discussed and recent advances and latest developments are described, which provide useful clues to the further development and application of pharmacophore approaches.