RAPID: Randomized pharmacophore identification for drug design
نویسندگان
چکیده
منابع مشابه
Rapid: Randomized Pharmacophore Identiication for Drug Design
This paper describes a randomized approach for nding invariants in a set of exible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID currently under development. An invariant is a collection of features embedded in < 3 which is present in one or more of the possible low-energy conformations of each ligand. Such invariants are called pharm...
متن کاملRAPID: Randomized Pharmacophore Identi cation for Drug Design
This paper describes a randomized approach for nding invariants in a set of exible and chemically distinct ligands (drug molecules) that underlies an integrated software system called RAPID currently under development. An invariant is a collection of features embedded in < which is present in one or more of the possible low-energy conformations of each ligand. Such invariants are called pharmac...
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Preface: Perceiving a pharmacophore is the most important first step towards understanding the interaction between a receptor and a ligand. In the early 1900s, Paul Ehrlich offered the first definition for a pharmacophore: "a molecular framework that carries (phoros) the essential features responsible for a drug’s (pharmacon) biological activity" (Ehrlich P: Dtsch Chem Ges 1909, 42:17). That de...
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De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling programs have enhanced the ability of early programs such as LUDI or Pocket that not only identify ...
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ژورنال
عنوان ژورنال: Computational Geometry
سال: 1998
ISSN: 0925-7721
DOI: 10.1016/s0925-7721(98)00008-x