Software and datasets


Gateways	Standalone	Datasets

Available software:
	Analysis of aromatic interactions in protein-ligand complexes.
	Calculation of the optimal box size for ligand docking.
	Protein-ligand complex (dis)similarity measure based on intermolecular contacts.
	Classification of drug binding sites with Deep Learning.
	Ligand binding site prediction and virtual screening.
	Prediction of protein binding sites and residues.
	Ultra-fast ligand docking with a hybrid force field.
	Sequence order-independent ligand binding site alignment.
	Extraction of molecular fragments from compound libraries.
	Ranking of dimer models with machine learning.
	Virtual synthesis of molecules from fragments with graph-based techniques.
	Template-based protein structure prediction with meta-threading and machine learning.
	Prediction of the toxicity and synthetic accessibility of small organic molecules.
	Optimization of synthetic protein sequences to stabilize the respective structures.

Available datasets:
	Docking of amino-oxazoles to bacterial biotin carboxylase isoforms.
	Comparative structure models of drug-target interactions from the Binding Database.
	Structure-based function annotation of the roundworm proteome.
	Structure-based function annotation of the human proteome.
	Structure-based function annotation of the fruitfly proteome.
	Structure-based function annotation of the proteomes of malaria parasites.
	Structure-based function annotation of the mouse proteome.
	Computational drug repositioning to find treatments for orphan diseases.
	Dataset to evaluate algorithms for binding site classification.
	Dataset to evaluate algorithms for ligand docking.
	Dataset to evaluate algorithms for binding site matching.
	Dataset to evaluate algorithms for binding site matching.