Intelligent Chemical Structure Browser for Drug Discovery and Optimization

PROJECT SUMMARY Collaborative Drug DiscoveryIncCDDproposes to develop a novel intelligent data browser that will enable medicinal chemists developing new drug compounds to more efficiently browse and organize experimental data in an intuitive wayThe proposed browser will essentiallyhyperlinkchemical space and allow chemists to navigate easily among compounds in a chemical lead series following the same pathways that lead from one compound to the next in the mental models that they intuitively map in their headsNavigating through and extending a lead series to discover the optimal drug candidate to advance into animal studies and clinical trials comprises a critical stage of the drug discovery pipelinethe success of large subsequent investments depends on making the right decisionThis stage also especially emphasizes creative and intuitive thinkingExisting software that assists scientists engaged in this task tabulates data in formats that make it difficult to assemble and compare the essential data needed to rapidly explore ideas about how to further optimize promising candidatesOur proposed intelligent browser will support more natural and intuitive workflowsA key enabling innovation for this technology is a methodology that we have developed to organize molecular structures through a partial ordering based on the substructure superstructure relation as a Hasse diagramOur semilattice data structure provides a machine computable format that can capture the relationships among related chemical entities that a medicinal chemist intuitsExpected key impacts includefaster development of lead series into drug candidatescost savings due to more efficient use of synthesis and assay resourcesand most importantlybetter scientific decisions about which compounds to pursue and advance into the clinical pipelineBetter decisions at this stage in the drug discovery process should increase the probability that drug candidates that are chosen will successfully emerge through the clinical pipeline as FDA approved drugsand improve the effectiveness and safety profile of those drugsEven a small increase in these probabilities multiplied by the size of the investments required to take drugs through clinical trials translates into a large valueWe have validated this perception of value in preliminary market research with potential pharmaceutical company customers PROJECT NARRATIVE The proposed project will create a novel intelligent chemistry browser that will help medicinal chemists to organize experimental data about drug candidates and select the best ones to advance to animal studies and clinical trialsThis innovative new software will help to accelerate the discovery and development of novel and improved drugsagainst a wide range of diseasesthat are more effective and safer!