by Cresset
Ligand- and structure-based design for small molecule discovery, with AI-assisted generation, binding affinity prediction, and molecular dynamics simulation.
Drug Discovery & Molecular Designby Cresset
Scaffold hopping and bioisosteric replacement for discovering novel chemistries in drug discovery projects.
Drug Discovery & Molecular Designby Cresset
Binding affinity prediction for lead discovery and optimization, reducing experimental validation needs in drug discovery.
Drug Discovery & Molecular Designby Cresset
AI-powered ADME model building from proprietary data with confidence-scored predictions for early-stage drug discovery.
Drug Discovery & Molecular Designby Cresset
Ligand-based virtual screening to rapidly identify diverse hits from millions of compounds, reducing wet-lab screening costs.
Drug Discovery & Molecular Designby Cresset
Collaborative molecular design and data analysis for medicinal chemistry teams, integrating 3D pose visualization, assay data, and real-time teamwork.
Drug Discovery & Molecular Design
by Molecular Forecaster
Structure-based drug design, virtual library design, and metabolic liability prediction for preclinical drug discovery.
Drug Discovery & Molecular Design
by Medvolt
De novo molecular design, generative AI, and virtual screening for accelerated drug discovery and optimization.
Drug Discovery & Molecular Designby Medvolt
AI-driven drug repurposing using knowledge graphs, molecular docking, and FEP simulations to identify novel drug-target interactions across 10M+ compounds.
Drug Discovery & Molecular Designby Medvolt
Binding free energy calculations using advanced FEP and thermodynamic integration for drug discovery and lead optimization.
Drug Discovery & Molecular Design
by FutureHouse
Scientific reasoning model trained for molecular design and chemistry tasks, reasoning in natural language to generate drug-like molecules.
Drug Discovery & Molecular Designby FutureHouse
Generative prediction of 3D organic crystal structures from molecular graphs in seconds on GPU.
Drug Discovery & Molecular Design
by Schrödinger
Molecular modeling and machine learning workflows for drug discovery, with integrated structure prediction, docking, and binding affinity prediction.
Drug Discovery & Molecular Designby Schrödinger
Ligand-receptor docking for virtual screening, binding mode prediction, and structure-based drug design.
Drug Discovery & Molecular Designby Schrödinger
Physics-based free energy calculations for predicting protein-ligand binding affinity across drug discovery workflows.
Drug Discovery & Molecular Designby Schrödinger
Computational modeling for antibody, peptide, and enzyme design from sequence to structure optimization.
Drug Discovery & Molecular Designby Schrödinger
GPU-powered molecular dynamics engine for simulating biological systems with high scalability, accuracy, and throughput.
Drug Discovery & Molecular Designby Schrödinger
3D molecular visualization for viewing, analyzing, and creating publication-quality images and movies of protein and nucleic acid structures.
Drug Discovery & Molecular Designby Schrödinger
Pharmacophore modeling for ligand- and structure-based virtual screening in drug discovery.
Drug Discovery & Molecular Designby Schrödinger
Protein structure prediction combining homology modeling and fold recognition with side chain refinement and mutation screening.
Drug Discovery & Molecular Design