The ISQBP is a society founded in 1970 to provide a forum for chemists, pharmacologists, and biologists to discuss and extend the impact of computational methodologies in the fields of biology, chemistry, medicinal chemistry, chemical biology, drug discovery, pharmacology, bioinformatics, genomics, and proteomics.

To achieve the mission of the ISQBP, the society provides opportunities for scientists working in the areas of theoretical chemistry and computer science to interface with those performing experimental studies. It also nurtures interactions with other disciplines and other societies so as to foster interdisciplinary research. In addition, the society provides opportunities for student and postdoctoral training via workshops sponsored entirely or in part by the society.