LigPrep

Versatile ligand preparation tool for structure-based workflows

LigPrep

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

Check mark icon
Easily translate molecular structures from 1D, 2D to 3D while carefully enumerating structural and chemical possibilities to ensure the accuracy of subsequent modeling predictions
Check mark icon
Build a completely customized ligand library through automatic elimination of compounds that do not meet user-specified criteria
Check mark icon
Optimize output structures to meet the requirements of the downstream simulation workflows
Check mark icon
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

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Life Science Quick Reference Sheet

LigPrep

Related Products

Learn more about the related computational technologies available to progress your research projects.

FEP+

High-performance free energy calculations for drug discovery

Epik

Rapid pKa and protonation state prediction tool

Jaguar

Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties

Glide

Industry-leading ligand-receptor docking solution

WScore

Advanced docking program that leverages explicit water information in the binding site to provide more accurate scoring of ligands

Phase

An easy-to-use pharmacophore modeling solution for ligand- and structure-based drug design

Prime

A powerful and innovative solution for accurate protein structure prediction

Membrane Permeability

Physics-based solution for rapid and accurate prediction of passive membrane permeability

Publications

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

Life Science

Structure-based discovery and development of highly potent dihydroorotate dehydrogenase inhibitors for malaria chemoprevention

Materials Science

Improving color and digestion resistibility of 3D-printed ready-to-eat starch gels using anthocyanins

Life Science

AutoDesigner – Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Life Science

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

Life Science

FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology

Life Science

Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055

Materials Science

Comprehensive evaluation of chiral sedaxane with four stereoisomers for risk reduction: Bioactivity, toxicity, and stereoselective dissipation in crop planting systems

Materials Science

Investigation of drug-polymer miscibility and design of ternary solid dispersions for oral bioavailability enhancement by Hot Melt Extrusion

Materials Science

Computational prodrug design methodology for liposome formulability enhancement of small-molecule APIs

Materials Science

Whole-cell Mediated Carboxylation of 2-Furoic Acid Towards the Production of Renewable Platform Chemicals and Biomaterials

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.