13th Crystal Forms Convention
Date & Time - September 7th-9th, 2025
Location - Bologna, Italy
Schrödinger is excited to be participating in the 13th Crystal Forms Convention conference taking place on September 7th – 9th in Bologna, Italy. Join us for a poster presentation by Shiva Sekharan, Senior Director of Formulations and CSP Software at Schrödinger, title “Schrödinger’s Modeling Platform and Solutions to Accelerate Drug Substance and Drug Product Formulation and Delivery Processes.”
Schrödinger’s Modeling Platform and Solutions to Accelerate Drug Substance and Drug Product Formulation and Delivery Processes
Speaker:
Shiva Sekharan, Senior Director, Formulations and CSP Software, Schrödinger
Abstract:
Early assessment of stereoconfiguration, degradation, reactivity, catalysis,
polymorphism and solubility of active pharmaceutical ingredients (API) is critical for
small molecule drug discovery and development processes. We have developed
automated computational platform leveraging physics-based methods, chemistryinformed
AI and ML models to efficiently predict 1) Boltzmann-averaged spectra of
small molecules without crystallizing the molecule or using X-ray spectroscopy, 2) bond
dissociation energies and decomposition products to elucidate reaction mechanisms, 3)
crystal polymorphs to aid selection of a stable solid form, 4) solubility enhancement via
organic cosolvents using free energy perturbation (FEP+) method, 5) polymer excipients
that can interact strongly with the API and reduces the risk of recrystallization, and 6)
apparent pKa values of ionizable lipids and simulate the self-assembly and structural
properties of lipid nanoparticles.