Crystal Structure Prediction Services

Crystal Structure Prediction Services

De-risk your solid form selection process by identifying the most stable polymorph at RT

Stability ranking of crystal polymorphs

Overcome the risks associated with disappearing polymorphs in late stage drug development. For a given active pharmaceutical ingredient (API), we will leverage our proprietary crystal structure prediction (CSP) platform to identify the most stable crystal polymorph at room temperature. Starting from a 2D structure of the API, we deliver to you the thermodynamic stability ranking of crystal polymorphs.

Key Capabilities

Fast and comprehensive identification of polymorphs at room temperature and beyond

  • Novel, systematic approach allows exhaustive yet efficient sampling of crystal packings 
  • Fast turnaround time of approximately two weeks

High accuracy validated on extensive dataset of challenging, diverse drug-like molecules

  • Retrospective validation on a set of 65 drug-like molecules with accuracy close to 100% in predicting the most stable solid form
  • Prospective validation confirmed accuracy and reliability

Crystal Structure Prediction Workflow

Crystal Structure Prediction Services

Schrödinger solutions for physicochemical property prediction

Optionally predict key properties of an API to support selection of a stable solid form.

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Crystalline solubility of polymorphs using free energy methods with FEP+
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ssNMR chemical shifts to support crystallization experiments with Quantum Espresso
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Crystal habits (morphology) to support downstream processing with MS Morph
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Mechanical properties (Young’s and shear modulus) to complement direct compaction and milling experiments with MD engine Desmond

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Quantum ESPRESSO GUI

Integrated graphical user interface for nanoscale quantum mechanical simulations

MS Morph

Efficient modeling tool for organic crystal habit prediction

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Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

A robust crystal structure prediction method to support small molecule drug development with large scale validation and prospective studies

Zhou D, et al. ChemRxiv, 2024, Preprint

Free energy perturbation approach for accurate crystalline aqueous solubility predictions

Hong RS, et al. J. Med. Chem. 2023, 66, 23, 15883-15893

Novel physics-based ensemble modeling approach that utilizes 3D molecular conformation and packing to access aqueous thermodynamic solubility: A case study of orally available bromodomain and extraterminal domain inhibitor lead optimization series

Hong RS, et al. J. Chem. Inf. Model. 2021, 61, 3, 1412-1426

Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Modeling Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.