Journal ArticleDOI
Molecular identification number for substructure searches
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A method for producing molecular identification numbers for hydrogen-depleted organic structures from the eigenvalues of a connectivity matrix is presented.Abstract:
A method for producing molecular identification numbers for hydrogen-depleted organic structures from the eigenvalues of a connectivity matrix is presented. Over 20000 structures have been successfully tested, and the method can also be used produce a unique numbering for the atoms in a structure and to identify which atoms belong to each of the substructures of a disconnected main structureread more
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Journal ArticleDOI
Generation of a set of simple, interpretable ADMET rules of thumb.
TL;DR: The need to focus on a lower molecular weight and logP area of physicochemical property space to obtain improved ADMET parameters is re-emphasized.
Book ChapterDOI
Bayesian regularization of neural networks.
Frank R. Burden,David A. Winkler +1 more
TL;DR: Bayesian regularized artificial neural networks (BRANNs) as mentioned in this paper are more robust than standard back-propagation nets and can reduce or eliminate the need for lengthy cross-validation.
Journal ArticleDOI
Approaches to Measure Chemical Similarity ± a Review
Nina Nikolova,Joanna Jaworska +1 more
TL;DR: The review provides analysis of potential pitfalls of descriptor based similarity analysis – loss of information in the representations of molecular structures – the relevance of a particular representation and chosen similarity measure to the activity.
Journal ArticleDOI
A widely applicable set of descriptors.
TL;DR: Three sets of molecular descriptors computable from connection table information are defined, based on atomic contributions to van der Waals surface area, log P (octanol/water), molar refractivity, and partial charge, which are applied to the construction of QSAR/QSPR models for boiling point, vapor pressure, free energy of solvation in water.
Journal ArticleDOI
The importance of the domain of applicability in QSAR modeling
Shane Weaver,M. Paul Gleeson +1 more
TL;DR: Details of the development and application of a method to compute the domain of applicability within model descriptor space and structural space as defined by daylight fingerprints are provided.