LigPrep
Versatile ligand preparation tool for structure-based workflows
Overview
LigPrep is a tool to robustly and rapidly prepare high-quality small molecule ligand structures for structure-based virtual screening and other computational workflows. LigPrep works by expanding tautomeric and ionization states, ring conformations, and stereoisomers consistent with the input information to fully capture the relevant states of the molecule in 3D.
Key Capabilities
Easily translate molecular structures from 1D, 2D to 3D while carefully enumerating structural and chemical possibilities to ensure the accuracy of subsequent modeling predictions
Build a completely customized ligand library through automatic elimination of compounds that do not meet user-specified criteria
Optimize output structures to meet the requirements of the downstream simulation workflows
Efficiently process an entire database at once at a rate of one ligand per second on a single CPU in calculations that can be distributed across many processors in a cluster
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Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Tutorials
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources