Fig. 1.

Shape-based virtual screening results. (A) Illustrating the good alignment of query compound GNF5343 (orange sticks) with compound 2 (atom type coloured sticks). (B) Displaying maximum volume overlap that indicates good shape complementarity between the query compound (represented with mesh with an area of 300 Å²) and the compound 2 (represented with van der Waals molecular surface area of 326.5 Å²). (C) Molecular structures and their associated activity data. 1a and 1b images are generated using Phase-Schrödinger drug design software.