RAPID

Abstract

This paper describes a randomized approach for finding invariant in a set of flexible Iigands (drug molecules) that underlies an integrated software system called RAPID currently under development. An invariant is a collection of features embedded in 3?3 which is present in one or more of the possible low-energy conformations of each Iigand. Such invariants of chemically distinct molecules are useful for computational chemists since they may represent candidate pharmacophores.