NERDG 2026
Date & Time - March 30th, 2026
Location - Groton, Connecticut
Schrödinger is excited to be participating in the NERDG 2026 conference taking place on March 30th in Groton, Connecticut. Join us for a presentation by Shiva Sekharan, Global Portfolio Leader of Formulations/CSP at Schrödinger, titled “A predictive modeling platform for accelerating drug substance, drug product, formulation development and delivery timelines.” Stop by booth #2 to speak with Schrödinger scientists.
MAR 30 | 1:45PM A predictive modeling platform for accelerating drug substance, drug product, formulation development and delivery timelines
Speaker:
Shiva Sekharan, Global Portfolio Leader of Formulations/CSP, Schrödinger
Abstract:
Early assessment of degradation, reactivity, catalysis, polymorphism and solubility of
active pharmaceutical ingredients (API) is critical for small molecule drug substance and
drug product development processes. We have developed an automated computational
platform leveraging physics-based methods, chemistry-informed AI and ML models to
efficiently 1) predict bond dissociation energies and decomposition products to elucidate
reaction mechanisms, 2) screen crystal polymorphs to derisk selection of a stable solid
form using the crystal structure prediction (CSP) method, 3) compute the
thermodynamic solubility of diverse chemical structures and solubility enhancement via
organic cosolvents using free energy perturbation (FEP+) method, 4) screen polymer
excipients that can interact strongly with the API and reduces the risk of
recrystallization, and 5) calculate apparent pKa values of ionizable lipids and simulate
the self-assembly and structural properties of lipid nanoparticles.