Pankaj R. Daga from Simulation-Plus will visit the Mobley group at UC Irvine and give his CADD GRC talk about all the hazards that can appear in trying to automate mining of chemical and chemistry-related databases. You can join the seminar via Zoom in real time on Sep 13 at 11 am (PDT), or watch it later on our YouTube channel.
Abstract: Availability of large databases of chemical structures along with experimental data provides a great opportunity to build predictive and robust QSAR/QSPR models for application in various fields. The most common concern while using these databases is the quality of the chemical structures and associated biological data. It is very important to deal with correct chemical structure since incorrect structure will lead to the errors in calculation of molecular descriptors. Incorrect biological data will ultimately lead to meaningless results. This seminar will discuss experiences while curating these bioactivity databases with focus towards ADMET properties in drug discovery. Various sources of these errors and measures to find and correct these errors will be discussed.