The Lead Discovery Informatics team administers, manages, and implements a suite of chemically aware software tools for collection, analysis, screening, and data handling. LDI offers orientation and user-training for all the resources in their portfolio to members of the St. Jude research community. For questions, training requests, or additional information, please contact the LDI team at SPLDI@stjude.org.


Laboratory Information Management Software

Software Highlights:

  • Titian/Mosaic. State-of-the-art, industry standard, sample management platform to track, store, and manage large chemical libraries
  • PerkinElmer Electronic Notebook. Asset specifically geared toward chemists and chemical synthesis

Additional LIMS Software:

  • ChemBioOffice (Enterprise)

Data Analysis and Pipelining

Software Highlights:

  • Tibco Spotfire. Data visualization, prediction, and analytical software—chemically aware for analysis of chemical scaffolds
  • Biovia Pipeline Pilot. Platform to design robust workflows for manipulating, capturing and analyzing data from multiple sources and dimensions

Additional Software:

  • GraphPad (Prism)

Compound Spectral Analysis, Structure Verification and Prediction

Software Highlights:

  • MestRenova and MestRenova Console API. A powerful suite of spectral analysis tools uniquely suited for chemists

Molecular Modeling and Computer-Aided Molecular Design Tools

Software Highlights:

  • MOE and Schrodinger. Molecular operating environments for computer-aided design for small molecules, peptides, and biologics with capabilities for ligand-based design, virtual screening, structural bioinformatics, etc.
  • DOCK. Platform for predicting ligand binding integrated on the SJ Computing Cluster to facilitate ultra-high-throughput analysis
  • Amber. Suite of programs for molecular dynamics simulation with 10x speed improvement over traditional approaches

Additional Software:

  • Pymol
  • Cresset Systems (Forge, Spark, etc.)

Image Analysis Tools

Software Highlights:

  • PIMS (Pathology Interface for Mass Spectrometry). Image application for 2D mass profiling and spatial analysis of drug distribution in tissues
  • Biotek/Lionheart Fx. Cell-based microscopy platform for high content screening

Chemical Databases

Software Highlights:

  • CDD (Collaborative Drug Discovery). A vault to organize biological and chemical structures data for analysis, visualization, and collaboration – providing support for screening-based grants
  • (CCDC) Cambridge Crystallopgraphic Data Centre / (CSD) Cambridge Structural Database. Platform for analyzing biomolecular-small molecule complexes and facilitating structure-based design
  • NextMove/Arthor. Next-generation chemical searching tool that provides billions of results in seconds using a chemical pattern-matching engine

Additional Software:

  • ChemBI

Machine Learning and Chemical Prediction

Software Highlights:

  • ADMET Predictor. Physiochemical property prediction tool capable of predicting over 175 chemical properties with AI-driven drug design and development
  • Chemprop(++). Chemically aware neural network for molecular property prediction

Additional Software:

  • DeepChem

More Resources:

pySCA. Drug discovery tool capable of identifying allosteric or cryptic sites of regulation in proteins

SCIEX Systems. Mass spectrometry software that transforms LC-MS/MS worksflows into actionable data

Contact us

Lead Discovery Informatics

St. Jude Children's Research Hospital

262 Danny Thomas Place
Memphis, TN, 38105-3678 USA
SPLDI@stjude.org