Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry [v1; ref status: indexed, http://f1000r.es/5ir]

Activity cliffs are formed by pairs or groups of structurally similar or analogous active compounds with large differences in potency. They can be defined in two or three dimensions by comparing graph-based molecular representations or compound binding modes, respectively. Through systematic analysis of publicly available compound activity data and ligand-target X-ray structures we have in a series of studies determined all currently available two- and three-dimensional activity cliffs (2D- and 3D-cliffs, respectively). Furthermore, we have systematically searched for 2D extensions of 3D-cliffs. Herein, we specify different categories of activity cliffs we have explored and introduce an open access data deposition in ZENODO (doi: 10.5281/zenodo.18490 ) that makes the entire knowledge base of current activity cliffs freely available in an organized form.

Abstract licence: CC BY

1. 5.

   The ChEMBL bioactivity database: an update · 2013

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