Computer Aided Hypotheses Based Drug Discovery Using CATALYST^RTM and PC GUHA Software Systems

Abstract

CATALYST^RTM [1] and PC-GUHA [2], [3] software systems have been used in computer aided hypotheses based drug discovery. They are based on quite different principles. CATALYST^RTM represents molecular simulation approach based on search for common structure parts of drug molecules responsible for the therapeutic activity (pharmacophores). CATALYST^RTM is distributed by Molecular Simulation, Inc. GUHA is acronym of General Unary Hypotheses Automaton. GUHA is academic software distributed by the Institute of Computer Science of the Academy of Sciences of Czech Republic where it is being developed since 1960's. GUHA differs from various statistical packages enabling to test hypotheses that one has formulated, by its explorative character; it automatically generates hypotheses from empirical data by means of computer procedures