Ajay Jain Email & Phone Number

San Francisco Bay Area

BioPharmics LLC is now the BioPharmics Division within Optibrium. We have leading solutions in the areas of 2D to 3D ligand conversion and conformer generation (FGen3D and ForceGen), molecular docking (Surflex-Dock), molecular similarity (eSim), binding affinity prediction (QuanSA), and real-space modeling of ligand ensembles in X-ray density maps (xGen). All methods within the Surflex platform couple physical realism in modeling protein-ligand interactions with algorithms for rapid optimization of conformation and alignment of small molecules.

From 1999-2021, I pursued research in computational chemistry and computational biology at UCSF. I began as Associate Adjunct Professor in 1999, with dual roles in administration and research. I transitioned to a purely academic role as Associate Professor in 2002. In 2007, I was promoted to Professor, with appointments in Bioengineering and Therapeutic Sciences and the Helen Diller Family Comprehensive Cancer Center.

Sonoma County, California, United States

BioPharmics LLC was founded in 1998 to develop algorithms and software for computational drug design. It was acquired by Optibrium Ltd. in August 2023 to form the BioPharmics Division within Optibrium. We have leading solutions in the areas of 2D to 3D ligand conversion and conformer generation (FGen3D and ForceGen), molecular docking (Surflex-Dock), molecular similarity (eSim), binding affinity prediction (QuanSA), and real-space modeling of ligand ensembles in X-ray density maps (xGen). All methods within the Surflex platform couple physical realism in modeling protein-ligand interactions with algorithms for rapid optimization of conformation and alignment of small molecules.

At Iconix, I began developing computational approaches that addressed problems in biological target identification in addition to continuing work in computational drug design with colleagues at our sister company Microcide.

Within my computational group at MetaXen, we generalized the notion of molecular surface computation toward application in predicting properties of molecules relevant to their in vivo pharmacological profiles.

I was one of the early computer science folks at Arris. We developed novel algorithms for modeling molecular surfaces in a way that was applicable for rational drug design.

My dissertation work involved developing a novel machine learning technique for incremental construction of modular neural networks. The application domain was in understanding spoken language as part of an automated machine translation system.

Phd, Computer Science

Bs, Computer Science

Bs, Biochemistry