Advise companies on developing ML models for ADMET prediction, structure based pKi predictions,and GenerativeAI de novo small molecules discovery;Advise startup biotech companies on implementation of AI workflows to identify novel chemotypes,expedite hit2lead and LO, and de-risk pre-clinical and clinical development.

Molecular Design and Drug Development (M3D)- Delivered best-in-class systemic and first-in-class gut-restricted RIPK2 advanced candidates for IBD- Launched the design and synthesis of two hit to lead projects (undisclosed oncology/immunology targets)- Led multiple AI enabled HitID, HitExpansion, Hit2Lead and LeadOptimization drug discovery projects;- Contributed to the identification and prioritization of projects to build a portfolio of drug discoveryprojects.AI Drug Discovery Tool Development:- Acted as medicinal chemistry/DMPK representative on the weekly AIDD model development meeting- Advised ML models development and launched ADMETwise for internal and collaborative drug discovery projects- Led the integration of ADMETwise and Structure-based pKi prediction into the automatic moleculedesign/synthesis/test/analysis workflow- Built the practical use cases of AI application in drug discovery process for BD purposes

Medicinal chemistry lead for RIPK1, DLK and NLRP3 projects

Project Leader. Led a Hit to Lead project team of 7 external and internal chemists. Starting from micro-molar range HTS hits, several series of chemotypes were optimized to compounds with low nano-molar affinity and good physico-chemical properties, guided by MD simulation, crystallography data and my medicinal chemistry instincts developed over the years.

Proposed and developed 2 novel inhibitors series featuring sp3 rich and low clogP;Identified a “methyl pocket” to improve kinase specificities;Established a novel synthesis route (shorten from 10 steps to 6 steps) to target compounds. Established synthesis route to map out SAR on 2 chemotype, improved a key buchwald reaction step yield from under 5% to 65% by ligand screening and application of novel precatalystIdentified “sweetspot” region of ClogP, PKa, PSA to design compounds addressing efflux, HERG issues; Proposed and demonstrated alternative synthesis route to quickly mapping of SAR.Scaled up synthesis of lead compound for PK/PD and animal studiesProposed and synthesized a chiral intermediate by increasing chirality to facilitate diastereomer separation

Developed enantioselective synthesis route of an emerging chemotype, which led to quick identification of C5a clinical trial compound Avacopan.