TY - JOUR
T1 - Predicting molecular interactions in silico
T2 - I. A guide to pharmacophore identification and its applications to drug design
AU - Dror, Oranit
AU - Shulman-Peleg, Alexandra
AU - Nussinov, Ruth
AU - Wolfson, Haim J.
PY - 2004
Y1 - 2004
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.
AB - 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.
KW - Computer-aided drug design
KW - De-Novo design
KW - Docking
KW - Lead generation
KW - Pharmacophore fingerprints
KW - Pharmacophore mapping
KW - Pharmacophore modeling
KW - Pharmacophore searching
KW - Receptor-based pharmacophore
KW - Virtual screening
UR - http://www.scopus.com/inward/record.url?scp=0347755449&partnerID=8YFLogxK
U2 - 10.2174/0929867043456287
DO - 10.2174/0929867043456287
M3 - סקירה
C2 - 14754427
AN - SCOPUS:0347755449
VL - 11
SP - 71
EP - 90
JO - Current Medicinal Chemistry
JF - Current Medicinal Chemistry
SN - 0929-8673
IS - 1
ER -