Predicting molecular interactions in silico: I. A guide to pharmacophore identification and its applications to drug design. Export

@article{Dror2004, abstract = {A major goal in contemporary drug design is to develop new ligands with high affinity of binding toward a given protein receptor. Pharmacophore, which is the three-dimensional arrangement of essential features that enable a molecule to exert a particular biological effect, is a very useful model for achieving this goal. If the three dimensional structure of the receptor is known, pharmacophore is a complementary tool to standard techniques, such as docking. However, frequently the structure of the receptor protein is unknown and only a set of ligands together with their measured binding affinities towards the receptor is available. In such a case, a pharmacophore based strategy is one of the few applicable tools. Here we present a broad, yet concise guide to pharmacophore identification and review a sample of applications for drug design. In particular, we present the framework of the algorithms, classify their modules and point out their advantages and challenges.}, author = {Dror, Oranit and Peleg, Alexandra S. and Nussinov, Ruth and Wolfson, Haim J.}, citeulike-article-id = {422247}, journal = {Curr Med Chem}, keywords = {bibtex-import, binding, cadd, dd, pharmacophore, prediction, protein-ligand}, month = {Jan}, number = {1}, pages = {71--90}, posted-at = {2005-12-05 16:19:25}, priority = {0}, title = {Predicting molecular interactions in silico: {I}. {A} guide to pharmacophore identification and its applications to drug design.}, volume = {11}, year = {2004} }

TY - JOUR ID - Dror2004 L3 - citeulike-article-id:422247 N2 - A major goal in contemporary drug design is to develop new ligands with high affinity of binding toward a given protein receptor. Pharmacophore, which is the three-dimensional arrangement of essential features that enable a molecule to exert a particular biological effect, is a very useful model for achieving this goal. If the three dimensional structure of the receptor is known, pharmacophore is a complementary tool to standard techniques, such as docking. However, frequently the structure of the receptor protein is unknown and only a set of ligands together with their measured binding affinities towards the receptor is available. In such a case, a pharmacophore based strategy is one of the few applicable tools. Here we present a broad, yet concise guide to pharmacophore identification and review a sample of applications for drug design. In particular, we present the framework of the algorithms, classify their modules and point out their advantages and challenges. IS - 1 JF - Curr Med Chem EP - 90 TI - Predicting molecular interactions in silico: {I}. {A} guide to pharmacophore identification and its applications to drug design. VL - 11 SP - 71 KW - bibtex-import KW - binding KW - cadd KW - dd KW - pharmacophore KW - prediction KW - protein-ligand AU - Dror, Oranit AU - Peleg, Alexandra AU - Nussinov, Ruth AU - Wolfson, Haim PY - 2004/Jan// ER -