IUCr2026
Date & Time - August 11th-18th, 2026
Location - Calgary, Alberta, Canada
Schrödinger is excited to be participating in the IUCr2026 conference taking place on August 11th – 18th in Calgary, Alberta, Canada. Join us for a presentations by Schrödinger scientists.
AUG 12 | 12:10PM A robust CSP platform for predicting crystal polymorphs of pharmaceuticals, agrochemicals, petrochemicals and energetic materials
Speaker:
Shiva Sekharan, Global Portfolio Leader of Formulations/CSP, Schrödinger
Abstract:
The ability of an active ingredient (AI) in pharmaceuticals, agrochemicals, petrochemicals and energetic materials to exist in multiple crystalline forms, which significantly affects solubility, stability, downstream processing, bioavailability, and efficacy is called crystal polymorphism. The synthesis and experimental testing of polymorphism in small molecules can be time consuming, expensive and even hazardous, but their many industrial applications necessitate their constant research and development. Over 50% of AIs exhibit polymorphism, requiring careful control during manufacturing to avoid inconsistent performance during formulation. A less stable (metastable) form may dissolve faster, while a more stable form may have better shelf life. We have developed a robust crystal structure prediction (CSP) platform that leverages a novel, systematic crystal packing search and a hierarchical energy ranking protocol. By integrating machine learning force fields with molecular dynamics and quantum mechanics, the platform
efficiently generates and identifies the most stable crystal polymorphs directly from molecular structure. Access to our CSP platform is available via the Schrödinger’s Materials Sciences and Life Sciences software suite as well as via service engagements.
AUG 17 | 4:30PM Structure-based drug design for ion channels and transporters
Speaker:
Abba Leffler
Senior Principal Scientist, Computational Chemistry, Schrödinger
Abstract:
Cryogenic electron microscopy (cryo-EM) has revolutionized the study of ion channels and transporters by facilitating determination of their structures, states, and ligand-bound conformations. However, it remains unclear how best to utilize these structures effectively for drug discovery. In this talk, I will describe the results of a large-scale effort to benchmark gold-standard potency prediction methods such as free-energy perturbation for an array of clinically relevant ion channels and transporters using publicly available structures and structure-activity relationship data. I will discuss the effectiveness of these calculations for prioritizing potent compounds, the role that an explicit membrane representation plays in their accuracy, and the extent to which so-called “activity cliffs” can be rationalized by displacement of high-energy waters. Time permitting. I will also give an overview of our germane experiences on early discovery programs and in the context of our predictive toxicology efforts.