102 results
- Go to itemECFPs are circular topological fingerprints designed for molecular characterization, similarity searching, and structure-activity…1
- Go to itemThe NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (m…1
- Go to itemThe MCS the maximum common substructure (MCS) of two molecules. More precisely, these algorithms find the maximum common edge sub…1
- Go to itemThere are two types of available molecular surface area calculations, van der Waals (vdW) and solvent accessible (SA). The calcul…1
- Go to itemPolar Surface Area (PSA) is formed by polarized atoms of a molecule. It is a descriptor that shows good correlation with passive …1
- Go to itemReactor is a virtual reaction processing tool which transforms starting compounds to products according to a given chemical react…1
- Go to itemCompounds having ionizable groups exist in solution as a mixture of different ionic forms. The ionization of those groups, thus t…1
- Go to itemThe 3D Alignment Plugin overlays molecules onto each other by translating and rotating them in the space. The input can be two or…0
- Go to itemAqueous solubility is one of the most important physico-chemical properties in modern drug discovery. It has impact on ADME-relat…0
- Go to itemCalculates lowest and highest eigenvalues of the original Burden matrix and the three variant introduced by Pearlamn and Smith (r…0
- Go to itemBemis and Murcko outlined a popular method for deriving scaffolds from molecules by removing side chain atoms. A molecular framew…0
- Go to itemReactor is a virtual reaction processing tool which transforms starting compounds to products according to a given chemical react…0
- Go to itemReactor is a virtual reaction processing tool which transforms starting compounds to products according to a given chemical react…0
- Go to itemThe NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (m…0
- Go to itemCentral Nervous System (CNS) drugs are special in the sense that they have to penetrate the Blood-Brain Barrier (BBB) in order to…0
- Go to itemThe partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivi…0
- Go to itemThe fingerprints encode the topological connection between atoms of the chemical graph. Though such encoding loses information, s…0
- Go to itemThe Chemical Terms Evaluator is designed to evaluate mathematical expressions on molecules. These expressions usually have a chem…0
- Go to itemThis node checks all chemical structures provided in a given column of the input DataTable against ComplianceChecker's rule set. …0