Method Development--Computer Vision Based Algorithms

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To enable the database analysis and the docking, we develop novel, state of-the-art computational tools which are unique in speed and capabilities. These include a sequence order-independent multiple structure alignment routine that simultaneously compares all structures, and finds in around a minute of CPU on a workstation the optimally conserved structural motif; A rapid method for flexible protein structure comparisons with no predefinition of the hinges (in seconds); Rigid-body and hinge-bending docking algorithms which consider entire protein surfaces, and carry out docking in minutes as compared to days by other methods; Develoment of algorithms for finding cavities on protein surfaces; Comparisons of databases of drugs, allowing rotations on covalent bonds.