Science of the unknown has lead to many serendipitous inventions in drug discovery, but it also comes with a heavy price if continued or followed without rationale.  Decades of “Drug Discovery Education” taught us now not-to-follow a mere-blind approach, but to apply rational methods in drug discovery. The overall goal of CADD/MM at ILS is to conduct research on computational methodologies and aspects of drug discovery in a collaborative spirit to introduce rational drug discovery approaches to succeed in individual and institutional efforts.  The Individual aim of the research scientist of CADD is to perform a cutting-edge fundamental research, focusing on molecular modeling of predictive drug metabolism, structure-function of membrane-bound receptors, and, measurement of diversity index of chemical libraries using physiochemical and property-space filters.  The Institutional aim of CADD researcher is to assist, teach, train, and empower medicinal chemists and biologists with Computer-Assisted Drug Discovery (CADD) tools for practicing Rational Drug Discovery in the projects of Institute-focus to bring success.