MolMod Tools
Dock2Target
Dock2Target is a web interface to predict binding affinity for a chemical structure against various selected disease targets using open-source molecular docking tools like AutoDock Vina. Provide the chemical structure in Daylight SMILES format and submit the chemical structure for docking. The module allows only non-covalent docking. The details of this module can be read at:
ActivityPred
ActivityPred is a web interface to predict the activity of a chemical structure against various selected disease targets using open-source machine learning QSAR tools. Provide the chemical structure in Daylight SMILES format and submit for activity prediction. The details of this module can be read at:
Similar2
Similar2 is a web interface to check for similarity of the designed chemical structure against the dataset of compounds compiled from DrugBank, using the Tanimoto Coefficient. Provide the chemical structure in Daylight SMILES format and submit for similarity analysis. The details of this module can be read at:
Adversity
Adversity is a web interface to efficiently and accurately predict adverse effects of small molecules in terms of binding affinity towards and the pIC50 for the off-targets, thus helping to minimize the resources needed in drug development. We are motivated to reduce the use of animals in chemical safety testing, by offering a robust method for early detection of adverse effects, we aim to support researchers in refining potentially toxic drug candidates, ultimately reducing both the number of animal experiments and the harm caused to animals by toxic substances. The details of this module can be read at: