Directory of computational drug design tools, containing many links to databases, chemical structure representation, molecular modeling, homology modeling, binding site prediction, docking, screening, target prediction, ligand design, binding free energy estimation etc.
SwissADME gives free access to a number of parameters and predictive models in order to compute the physicochemistry and estimate the pharmacokinetics, druglikeness and medicinal chemistry friendliness of one or several small molecules.
SwissBioisostere is a database containing information on millions of molecular replacements and their performance in biochemical assays. It is meant to provide researchers in drug discovery projects with ideas for bioisosteric modifications of their current lead molecule, and to give access to the details on particular molecular replacements.
SwissDock is a protein ligand docking server, accessible via the ExPASy web server, and based on EADock DSS. The purpose of this server is to make protein-ligand docking accessible to a wide scientific community worldwide.
SwissSidechain is a structural and molecular mechanics database of hundreds of non-natural amino-acid sidechains that can be used to study in silico their insertion into natural peptides or proteins.
SwissSimilarity allows the rapid screening of small to very large-scale libraries of drugs, bioactive small molecules, commercially available compounds, and an ultra-large library of virtual compounds readily synthesizable from commercially available reagents. The virtual screening can be performed using molecular fingerprints, as well as superpositional or fast non-superpositional 3D shape similarity approaches.
SwissTargetPrediction is an online tool to predict the targets of bioactive small molecules in human and other vertebrates. This is useful to understand the molecular mechanisms underlying a given phenotype or bioactivity, to rationalize possible side-effects or to predict off-targets of known molecules.