Features & Capabilities
alvaDesc is an application for the calculation of molecular descriptors. These descriptors can be used to evaluate molecular structure-activity or structure-property relationships, as well as for similarity analysis and high-throughput screening of molecule databases. Actually, alvaDesc is widely used in scientific studies as well as part of several QSAR suites.
alvaDesc calculates 5,270 molecular descriptors, covering most of the various theoretical approaches. Thse molecular descriptors, organized in different logical families.. These families are further divided into sub-groups to make management, selection, and analysis of descriptors easier. The list of descriptors includes the simplest atom types, functional groups and fragment counts, topological and geometrical descriptors, three-dimensional descriptors, but also several properties estimation (such as logP) and drug-like and lead-like alerts (such as the Lipinski’s alert).
The wide range of different approaches and theories for descriptors calculation, and the correctness and precision of their implementation are ensured by the scientific supervision of the alvaDesc development team. alvaDesc descriptors can be used in order to model physical or chemical properties and combined with other derivative properties computeted by other tools integrated in MAPS. Such tools include quantum simulation engones wich can provide an additional insight related to the electronic structure of matter.
- Mauri A. (2020) alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints. In: Roy K. (eds) Ecotoxicological QSARs. Methods in Pharmacology and Toxicology. Humana, New York, NY (https://link.springer.com/protocol/10.1007/978-1-0716-0150-1_32)