Flexible alignment in 3D & applications presented at ACS Fall meeting, Boston, 2010

presentation · 11 years ago
by Miklós Vargyas, Adrián Kalászi, Gábor Imre, Ferenc Csizmadia, Ödön Farkas (ChemAxon)
Fully flexible 3D alignment method without the need for sampling the conformational space is presented. This approach offers advantages over methods that rely on multiple conformations. (1) Higher accuracy is achieved, since unlike discrete sampling it is not prone to missing optimal conformation. (2) Smaller database size is needed, pre-calculated conformers are not stored. The alignment procedure maximizes a similarity score, which serves as the basis for 3D virtual screening. Some shape information including intra-molecular distance ranges, is pre-calculated by the application of the alignment machinery itself in an initialization stage. Based on this previously calculated data a fast and effective 3D screening technique is introduced. The presentation overviews the mathematical apparatus introduced, elaborates on the implemented methods and presents results. Download the presentation Click here for free PowerPoint viewer. Download the presentation in pdf file Please note that the presentation contains videos that you might not be able to play. The videos are embedded here separately: 4th slide - Minimum/Maximum Distance: 8th slide - 4 points Experiment: 11th slide - Jump to external distances 1: 12th slide - Jump to external distances 2: 13th slide - Jump to external distances 3: