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Applications
Acedock
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Generative
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pKAce
PlexView
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Load a molecular structure to begin:
Molecular discovery
Web-based data visualization toolkit designed to streamline the exploration of data resulting from computer-aided drug design efforts.
AceDock docks small molecules to proteins. It provides a variety of models including free docking, restraints docking and tethered docking.
Protonate, generate 3D conformers and generally prepare a ligand dataset in SDF format.
AceProfiler searches for deposited structures of proteins similar to your query (or identical, if you provide a uniprot ID) and aligns them to a common reference.
Predict ligand binding pockets in your protein of interest using a neural network-based predictor.
A fast and chemically reasonable generative model based on SMILES fragmentation patterns.
Predict the binding affinity of a set of ligands docked in a protein using a state-of-the-art neural network-based predictor.
Trains a Kdeep affinity predictor model on a user-provided data set. The resulting model can then be used in the Kdeep app.
Build bilayer membranes of any size and lipid composition.
Parameterize application assigns parameters to small molecules and fixes dihedral angle parameters using neural network potentials.
Machine learning tool and model for the estimation of micro-pKa values of protonation sites in small molecules.
PlexView is an application that computes and visualizes protein-ligand interactions.
ProteinPrepare despite it's name prepares proteins but also other systems including nucleic acids.
SimpleRun executes equilibration and production MD runs.
SystemBuilder builds systems for MD simulation.