Related Experiment Video
Updated: Aug 20, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Pharmacophore modeling and three dimensional database searching for drug design using catalyst: recent advances
Osman Güner1, Omoshile Clement, Yasuhisa Kurogi
1Accelrys, 9685 Scranton Road, San Diego, CA 92121, USA. osman@accelrys.com
Abstract:
Perceiving a pharmacophore is the first essential step towards understanding the interaction between a receptor and a ligand. Once a pharmacophore is established, a beneficial use of it is 3D database searching to retrieve novel compounds that would match the pharmacophore. As the 3D searching technology has evolved over the years, it has been effectively used for lead optimization, combinatorial library focusing, as well as virtual high-throughput screening. This paper is an update to the original paper published in this journal earlier: Kurogi, Y, and Guner, O. F. "Pharmacophore Modeling and Three-Dimensional Database Searching for Drug Design Using Catalyst," in Current Medicinal Chemistry, 2001, 8(9), 1035-1055.
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Drug Discovery: Overview
Pharmacodynamic Models: Overview
Pharmacogenomics: Identification of New Drug Targets
Pharmacokinetic–Pharmacodynamic Relationship: Problems
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...