SYSTEM AND METHOD FOR FEEDBACK-DRIVEN AUTOMATED DRUG DISCOVERY

• Main Authors: Jocys, Zygimantas, Knuff, Charles Dazler, Kamuntavicius, Gintautas, Prat, Alvaro, Nonkovic, Nikola, Aty, Hisham Abdel, Bastas, Orestis, Tal, Roy, Norvaisas, Povilas
• Format: Patent
• Language: English
• Published: 03.11.2022
• Subjects: CALCULATING; COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS; COMPUTING; COUNTING; ELECTRIC DIGITAL DATA PROCESSING; HANDLING RECORD CARRIERS; INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS; PRESENTATION OF DATA; RECOGNITION OF DATA; RECORD CARRIERS

A system and method for feedback-driven automated drug discovery which combines machine learning algorithms with automated research facilities and equipment to make the process of drug discovery more data driven and less reliant on intuitive decision-making by experts. In an embodiment, the system comprises automated research equipment configured to perform automated assays of chemical compounds, a data platform comprising drug databases and an analysis engine, a bioactivity and de novo modules operating on the data platform, and a retrosynthesis system operating on the drug discovery platform, all configured in a feedback loop that drives drug discovery by using the outcome of assays performed on the automated research equipment to feed the bioactivity module and retrosynthesis systems, which identify new molecules for testing by the automated research equipment.