A new rotation-translation invariant molecular encoding and its use in Computer-Aided Drug-Discovery

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I have been working on computational methods on chemoinformatics research. I have created the "Distance-Based Boolean Applicability Domain". In ligand-based modeling, one must create a model but also an applicability domain for that model. Existing methods are complex, hard to implement or difficult to interpret. They require a threshold or embed an empiric constant. I proposed a trivial to interpret domain. In High Throughput Screening data set modeling experiments, our domain improves the performance and early retrieval of models, while improving the scaffold diversity among top-ranked active molecules. I have published two articles in peer reviewed journals and presented posters at international conferences. I have released open source programs and libraries for chemoinformatics research. I have done some modeling for protein targets of interest to our team.