Preclinical Form and Formulation for Drug Discovery Gordon Research Conference
Date & Time - June 22nd-27th, 2025
Location - Portland, Maine
Schrödinger is excited to be participating in the Preclinical Form and Formulation for Drug Discovery Gordon Research Conference taking place on June 22nd – 27th in Portland, Maine. Join us for a presentation by Shiva Sekharan, Senior Director of Formulations Business Development & CSP Software at Schrödinger, titled “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 of Formulations Business Development & 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, chemistry-informed 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) enable calculation of apparent pKa values of ionizable lipids and simulate the self-assembly and structural properties of lipid nanoparticles.