Strengths and Limitations of Pharmacophore‐Based Virtual Screening
Dragos Horvath, Boryeu Mao, Rafael Gozalbes, Frédérique Barbosa, Sherry L. Rogalski · Methods and principles in medicinal chemistry · 2005
This chapter contains sections titled: Introduction The “Pharmacophore” Concept: Pharmacophore Features Pharmacophore Models: Managing Pharmacophore-related Information The Main Topic of This Paper The Cox2 Data Set Pharmacophore Fingerprints and Similarity Searches Molecular Field Analysis (MFA)-Based Pharmacophore Information QSAR Models Hypothesis Models The Minimalist Overlay-Independent QSAR Model Minimalist and Consensus Overlay-Based QSAR Models Diversity Analysis of the Cox2 Compound Set Do Hypothesis Models Actually Tell Us More Than Similarity Models About the Structural Reasons of Activity? Why Did Hypothesis Models Fail to Unveil the Key Cox2 Site–Ligand Interactions? Conclusions