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Virtual Screening

Our powerful software suite offers essential tools designed to streamline your virtual screening process, making it more efficient and effective.

MoleculeGEN MolBench Image

  1. AutoDock: AutoDock is a cpu based docking and screening tool that predicts how small molecules, like drugs, bind to a receptor with a known 3D structure. More about AutoDock.

  2. UniDock: UniDock is a fast, GPU-accelerated molecular docking program. More about UniDock.

  3. Screenie: Screenie calculates the physicochemical and medicinal properties of molecules. It helps users create a focused library from a larger set of compounds by applying filters for properties like PAINS, toxicity, instability, unwanted substructures, infeasible ring structures, and physicochemical rules e.g., extended Lipinski rules, Ring filter etc.

  4. LIFT: The ligand interaction filtering toolkit (LIFT) program not only identifies, tabulates, and visualizes non-covalent interactions (NCI) in the protein-ligand complex system (PDB), but it also finds conserved NCI among diverse PDBs and filters out PDBs with particular NCI.

  5. GenFil: GenFil is a generative AI module that employs language-based feedback for filtering small molecules.