molecular dynamics simulations

ATTMOS Inc. develops scientific software, research platforms, and computational workflows for drug discovery and research teams. Founded in 2022 by academics, the company combines molecular modeling, scientific software, and scalable computing with direct scientific collaboration to tackle challenging problems in drug discovery.

AI/ML-enabled drug discoveryforce field developmenthigh-performance computingmolecular modelingprotein-ligand modelingQM/MM simulationsquantum chemistryscientific software development

Chemotargets is a Barcelona-based company that collects and learns from biomedical data to advance drug discovery and development. It offers the SafetySuite collection of data, signals and analytics products (SafetyOne, SafetySignals, SafetyStrata, SafetyVista) and CLARITY, a software platform for predictive off-target pharmacology and safety of small molecules. It also provides drug safety, repurposing and discovery services, and has a multidisciplinary team of more than 30 computational biologists, chemists, data scientists and software developers.

ADME predictioncomputational drug designde novo design and scaffold hoppingdrug repurposingmachine learning-aided drug designpharmacovigilance analyticspredictive pharmacology and safetyvirtual fragment-based screening

Entropy Maxima LLC was founded by Noel Carrascal in 2018 and is based in San Francisco. The company aims to accelerate the pace of discovery of new protein-based therapeutics and materials by developing new interpretations of established thermodynamic principles, viewing computational chemistry problems from the entropy maxima perspective.

antibody modellingcomputational chemistryfree energy calculationsmachine learningMMGBSAprotein-protein dockingsolvent models