Alchemistry Workshop in Free Energy Methods for Drug Design 2026
Date & Time - May 4th-6th, 2026
Location - Barcelona, Spain
Schrödinger is excited to be participating in the Alchemistry Workshop in Free Energy Methods for Drug Design taking place on May 4th – 6th in Barcelona, Spain. Join us for a presentation and a Schrödinger-hosted happy hour! Stop by our booth to speak with Schrödinger scientists.
MAY 4 | 16:20 No Structure? No Problem: Just Have Some TEA with FEP!
Speaker:
Marton Vass, Senior Principal Scientist, Applications Science
Abstract:
Obtaining accurate FEP models for experimentally determined protein-ligand complexes is generally easily achievable, however, when there are no available structures with the chemical series of interest, or even no structures of the protein and its homologs, this task is markedly more difficult. Schrödinger’s Target Enablement Accelerator (TEA) provides significant speedups to such novel target enablement workflows. First it automatically collects compound SAR and protein homologs, and builds template protein-ligand complexes using automated homology modelling, ML protein folding, docking, and ML co-folding methods. Then it refines the templates using induced fit docking with MD simulations (IFD-MD) and creates ready-to-run FEP maps. Finally it runs automated FEP model selection using various relative and absolute binding FEP methods. Our approach provides users expert tools to rationalise the construction of accurate ligand potency models, rather than relying on a black box model. This streamlined approach allows researchers to rapidly establish predictive models for previously undrugged or uncharacterised targets. So you have time for a cup of tea while running TEA!
MAY 5 | 17:20 Advancing Candidate Optimization via Rigorous Free Energy Calculations: From Kinome-Wide Selectivity to Solid-State Properties
Speaker:
Robert Abel, Executive Vice President, Chief Science Officer, Platform
Abstract:
The efficient identification of high-quality development candidates remains hindered by late-stage failures due to unforeseen toxicity or suboptimal physicochemical properties. To address this, we are integrating a suite of advanced modeling tools designed to accelerate the design-make-test-analyze cycle by centering free energy calculations as the primary engine for property prediction.
MAY 5 | 19:00 
Blue Terrace Schrödinger Happy Hour
Address:
Sofitel Barcelona Skipper
Av del Litoral 10, HB004318
08005 BARCELONA
Spain