by OpenEye
Ligand-based and structure-based modeling workflows for target exploration, hit identification, and lead optimization in small-molecule drug discovery.
Drug Discovery & Molecular Designby OpenEye
3D shape-based virtual screening across trillions of synthesizable compounds using AI-guided sampling and reaction-aware synthon libraries.
Drug Discovery & Molecular Designby OpenEye
Cryptic pocket detection and ligandability ranking for protein structures using enhanced sampling molecular dynamics.
Drug Discovery & Molecular Designby OpenEye
2D and 3D antibody modeling, sequence analysis, and structure prediction for therapeutic discovery and lead optimization.
Drug Discovery & Molecular Designby OpenEye
Cloud-powered Gaussian quantum chemistry calculations with automated workflows, unlimited AWS compute, and real-time cost monitoring.
Drug Discovery & Molecular Designby OpenEye
Crystal structure prediction and intrinsic solubility calculations to identify stable formulation candidates early in drug development.
Drug Discovery & Molecular Designby OpenEye
Programming libraries for cheminformatics and molecular modeling custom application development in C++, Python, Java, and .NET.
Drug Discovery & Molecular Design
by De Novo DNA
Predict and design protein expression, metabolic pathways, and genetic circuits for organism engineering.
Drug Discovery & Molecular Design
by Optibrium
Molecular design, optimization, and SAR analysis for accelerating small-molecule discovery from hit to candidate.
Drug Discovery & Molecular Designby Optibrium
AI-guided compound prioritization and property prediction for accelerated drug discovery from sparse experimental data.
Drug Discovery & Molecular Designby Optibrium
3D ligand- and structure-based drug design with conformer generation, docking, virtual screening, and binding affinity prediction for small molecules to macrocycles.
Drug Discovery & Molecular Design
by Turbine.AI
In silico payload selection and ADC optimization using AI-driven modeling across 1,400+ cancer cell lines.
Drug Discovery & Molecular Design
by Rush.cloud
Virtual screening, molecular docking, and AI-driven hit identification for drug discovery accessible to non-computational scientists.
Drug Discovery & Molecular Design
by DeepChain
Multi-objective antibody design and optimization using generative AI, modeling sequence, genetic, and biophysical attributes simultaneously.
Drug Discovery & Molecular Designby DeepChain
Generative protein design using Bayesian Flow Networks to explore the proteome and create novel, biologically plausible protein sequences.
Drug Discovery & Molecular Design
by Mestrelab Research
Automatic analysis and hit detection for ligand screening NMR data, including 1H, 19F, STD, wLOGSY, T1ρ, and CPMG experiments.
Drug Discovery & Molecular Designby Mestrelab Research
Batch processing and hit identification for protein-observed 2D NMR screening using chemical shift perturbation analysis.
Drug Discovery & Molecular Designby Mestrelab Research
3D conformational and configurational analysis from NMR spectra using NOEs, RDCs, Js, and chemical shifts.
Drug Discovery & Molecular Design
by Logica
AI-driven hit identification, pharmacokinetics, and efficacy assessment for small-molecule drug discovery across multiple therapeutic areas.
Drug Discovery & Molecular Design
by TandemAI
Integrated physics-based and AI in silico drug design with wet lab data management, real-time progress tracking, and secure cloud collaboration for hit finding and lead optimization.
Drug Discovery & Molecular Design