Shape Similarity for Virtual Screening & Lead Hopping

ROCS is a powerful virtual screening tool which can rapidly identify potentially active compounds by shape comparison. ROCS is competitive with, and often superior to, structure-based approaches in virtual screening [1,2], both in terms of overall performance and consistency [3]. Novel and interesting molecular scaffolds have been identified using ROCS against targets often considered very difficult for computational techniques to address [4].

ROCS is a fast shape comparison application, based on the idea that molecules have similar shape if their volumes overlay well and any volume mismatch is a measure of dissimilarity. It uses a smooth Gaussian function to represent the molecular volume [5], so it is possible to routinely minimize to the best global match.

ROCS alignments have a number of applications: 3D QSAR, SAR analysis, understanding of scaffold diversity and detection of common binding elements[6]. ROCS alignments to crystallographic conformations have also been useful in pose prediction in the absence of a protein structure [7].

vROCS is the innovative graphical user interface that enables users to jump right into working with ROCS. vROCS also provides a powerful query editor enabling the advanced user to design complex queries. Recognizing the importance of query validation, vROCS includes a collection of statistical tools to evaluate the performance of different queries.