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

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