Keywords
Quantitative structure–activity relationshipSignature (topology)Matching (statistics)Molecular descriptorSet (abstract data type)InversePattern recognition (psychology)Artificial intelligenceComputer scienceData miningMathematicsMachine learningStatistics
Affiliated Institutions
Related Publications
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
We present a new descriptor named signature based on extended valence sequence. The signature of an atom is a canonical representation of the atom's environment up to a predefin...
The Prediction of Bradykinin Potentiating Potency of Pentapeptides. An Example of a Peptide Quantitative Structure-activity Relationship.
The variation in amino acid sequence, in a set of bradykinin potentiating pentapeptides, is described by three variables per amino acid position. The variables were derived from...
The wave kernel signature: A quantum mechanical approach to shape analysis
We introduce the Wave Kernel Signature (WKS) for characterizing points on non-rigid three-dimensional shapes. The WKS represents the average probability of measuring a quantum m...
Spatial Sign Preprocessing: A Simple Way To Impart Moderate Robustness to Multivariate Estimators
The spatial sign is a multivariate extension of the concept of sign. Recently multivariate estimators of covariance structures based on spatial signs have been examined by vario...
Applications of machine learning in drug discovery and development
Drug discovery and development pipelines are long, complex and depend on numerous factors. Machine learning (ML) approaches provide a set of tools that can improve discovery and...
Publication Info
- Year
- 2002
- Type
- article
- Volume
- 20
- Issue
- 6
- Pages
- 429-438
- Citations
- 106
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
106
OpenAlex
Cite This
Donald P. Visco,
Ramdas S. Pophale,
Mark Daniel Rintoul
et al.
(2002).
Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor.
Journal of Molecular Graphics and Modelling
, 20
(6)
, 429-438.
https://doi.org/10.1016/s1093-3263(01)00144-9
Identifiers
- DOI
- 10.1016/s1093-3263(01)00144-9