A predictive modeling platform for studying degradation, reactivity, and catalysis of small molecule active pharmaceutical ingredients
Date & Time 
Location - Virtual
If you have trouble registering, please email marketing@schrodinger.com
Understanding degradation pathways, chemical reactivity, and catalytic mechanisms at a molecular level is essential for the rational design of small molecules and processes across pharmaceuticals and homogeneous catalysis. However, computational approaches in this area are still either underdeveloped or remain time-consuming and require significant expertise.
In this webinar, we present recent advances in automated, end-to-end solutions for studying degradation, reactivity, and catalysis of active pharmaceutical ingredients (APIs). These approaches combine enhanced-sampling molecular dynamics on computationally efficient potential energy surfaces (e.g., xTB, MLFFs) with automated reaction events discovery, transition state search, and reaction network enumeration. Together, these capabilities enable rapid and unbiased exploration of reaction mechanisms, supporting mechanism-guided reactivity optimization and catalyst design through high-throughput screening with minimal manual intervention.
Our Speaker
Pavel Dub
Research Leader and Product Manager, Catalysis & Reactivity Schrödinger
Pavel A. Dub earned a Ph.D. in Physical Chemistry from the A. N. Nesmeyanov Institute of Organoelement Compounds and a second Ph.D. from the Université de Toulouse. He subsequently completed postdoctoral appointments at the Tokyo Institute of Technology and Los Alamos National Laboratory, where he later served as a Staff Scientist. In 2022, he joined Schrödinger. His research focuses on computational chemistry and materials science across both classical and quantum computing architectures. Pavel’s notable achievements in homogeneous catalysis include co-authoring Enantioselection in Asymmetric Catalysis book (CRC Press, 2017), leading the development and commercialization of several practical molecular catalysts (Strem Chemicals), and introducing the “Dub-type mechanism” as an alternative formulation of catalytic (de)hydrogenation cycles in Noyori-type homogeneous catalysts (R. Noyori, Nobel Prize in Chemistry 2001).
Shiva Sekharan
Global Portfolio Leader of Formulations/CSP, Schrödinger
Sivakumar (Shiva) Sekharan, Ph.D., is the Global Portfolio Leader of Formulations/CSP at Schrödinger and is responsible for driving the business development efforts in the formulations space. Before arriving at Schrödinger, Shiva held a business development role at XtalPi Inc., where he led the US solid-state services unit, worked with departmental heads to establish effective goals, sales targets, outlined procedures and best practices and provided strategic directions to increase revenue. Shiva graduated from the University of Duisburg-Essen, Germany with a PhD in Theoretical Chemistry followed by postdoctoral training at the Max-Planck Institute for Polymer Science, Emory University, Fukui Institute for Fundamental Chemistry and Yale University. Shiva is an accomplished computational chemist, with strong research expertise in the areas of solid-state chemistry and drug discovery.