Integrating JChem, Marvin, and Calculator Plugins into a Collaborative Drug Discovery (CDD) Database for Neglected Diseases: Arc

presentation · 15 years ago
by Barry Bunin (Collaborative Drug Discovery)
MarvinSketch MarvinView Calculator Plugins (logP logD pKa etc...)

Collaborative Drug Discovery (CDD, Inc.) has developed a new type of collaborative web-database to help scientists more effectively develop new drug candidates for commercial and humanitarian markets. This technology allows researchers to build up networks of technical experts around therapeutic or target areas thus facilitating the discovery of new drug candidates. The initial focus was on neglected infectious disease; however the technology can be broadly applied to any therapeutic areas in academia or industry. The novel capability is the ability to archive data in both proprietary and open-access formats. The CDD technology focuses on collaborative drug discovery needs for distributed groups of researchers to archive and analyze chemical and biological data obtained from a range of both low-throughput and high-throughput screens including small molecule, enzyme, cell and animal bioactivity data. The CDD database uses automated data "mappers and slurpersTM" to automatically batch upload the assay data that researchers typically have in ExcelTM and sd file formats. This technology can provide gated access for private versus public groups at the individual experimental data level. The data can be "mined" at the molecular level, using keywords, chemical structure and advanced Boolean queries for multiple assays and their corresponding quantitative experimental values. The CDD technology has integrated ChemAxon tools to successfully build a platform for community-based drug discovery with an initial focus on infectious diseases of the developing world and global health.