Supplier’s Day 2025
Date & Time - June 3rd-4th, 2025
Location - New York, New York
Schrödinger is excited to be participating in the Supplier’s Day 2025 conference taking place on June 3rd – 4th in New York, New York. Join us for a presentation by Jeff Sanders, Research Leader at Schrödinger, titled “Multiscale Modeling for Skin Innovation: Virtual Testing of Formulations and Tyrosinase Inhibitors for Barrier Repair and Hyperpigmentation.” Stop by booth 2405 to speak with Schrödinger scientists.
JUN 4 | 10:35AM 
3D02 Multiscale Modeling for Skin Innovation: Virtual Testing of Formulations and Tyrosinase Inhibitors for Barrier Repair and Hyperpigmentation
Speaker:
Research Leader, Schrödinger
Abstract:
The development of next-generation cosmeceuticals—such as tyrosinase inhibitors for skin-whitening or anti-aging—requires innovation in efficacy, safety, and sustainability. To meet these demands, computational chemistry and machine learning are transforming how ingredients and formulations are designed, tested, and optimized. These tools enable virtual screening of bioactives, mechanistic insights into enzyme interactions, and predictions of formulation stability and skin permeation—all before lab work begins.
Key methods include molecular docking, molecular dynamics, and free energy perturbation (FEP+), which together help identify and rank potent inhibitors targeting tyrosinase’s active site with high precision. In parallel, machine learning accelerates formulation development by predicting critical properties such as solubility, viscosity, and shelf-life performance. Simulations also support the evaluation of interactions between formulations and packaging materials, helping to anticipate product stability over time.
Together, these approaches reduce trial-and-error in R&D, enabling faster, data-driven decisions and the creation of safer, more effective, and more sustainable cosmeceutical products.