Description
The FDA's Office of Product Quality and Research (OPQR) is seeking a molecular modeling simulation platform or comparable to support ongoing research. The platform should provide a comprehensive workflow, data management, and storage management, as well as computing resource management capability. The selected platform will be deployed on FDA's High-performance workstation with a Linux-based system. The vendor should have a proven track record of solving pharmaceutical and regulatory science challenges involving molecular dynamics and simulation. The platform should include features such as machine learning-based predictive modeling, molecular visualization, and chemical informatics. The vendor will be responsible for delivery, installation, on-site training, and technical support.
Some key features of the platform include:
* High-performance molecular dynamics simulations
* Machine learning-based predictive modeling
* Molecular visualization and chemical informatics
* Conformational sampling
* Scaffold replacement for novel molecule design
* pKa and protonation state prediction tool
* 3D-QSAR modeling
* Ligand-receptor docking
* Molecular mechanics simulations
* Predicts drug permeability across membranes and interfaces
* Protein structure prediction and refinement
* Quantum mechanics and Molecular mechanics simulations for reactions of proteins and ligands
* Binding site identification for proteins
* Design, characterization, and optimization of drug formulations and delivery systems at the molecular level
* Biologics modeling (e.g., antibodies)