(Q46375027)

21 December 2017

title

On the interpretation and interpretability of quantitative structure-activity relationship models (English)

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21 December 2017

quantitative structure-activity relationship

main subject

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1

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21 December 2017

publication date

11 September 2008

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21 December 2017

Journal of Computer - Aided Molecular Design

published in

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21 December 2017

volume

22

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21 December 2017

issue

12

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21 December 2017

page(s)

857-871

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21 December 2017

https://scigraph.springernature.com/pub.10.1007/s10822-008-9240-5

exact match

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cites work

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Reoptimization of MDL keys for use in drug discovery

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Metric Validation and the Receptor-Relevant Subspace Concept

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On the Physical Interpretation of QSAR Models

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Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR

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Novel P1 chain-extended HIV protease inhibitors possessing potent anti-HIV activity and remarkable inverse antiviral resistance profiles

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Development and use of hydrophobic surface area (HSA) descriptors for computer-assisted quantitative structure-activity and structure-property relationship studies

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Qinghaosu (artemisinin): an antimalarial drug from China

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Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption

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Sharing chemical information without sharing chemical structure

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The trouble with QSAR (or how I learned to stop worrying and embrace fallacy)

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Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening

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Development of a virtual screening method for identification of "frequent hitters" in compound libraries

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Folate-synthesizing enzyme system as target for development of inhibitors and inhibitor combinations against Candida albicans-synthesis and biological activity of new 2,4-diaminopyrimidines and 4'-substituted 4-aminodiphenyl sulfones

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A novel workflow for the inverse QSPR problem using multiobjective optimization

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Use of the Kohonen neural network for rapid screening of ex vivo anti-HIV activity of styrylquinolines

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A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. I. The chemometric approach.

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In silico ADME modelling 2: computational models to predict human serum albumin binding affinity using ant colony systems.

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Interpretation of quantitative structure-property and -activity relationships

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A 2.13 Å Structure ofE. coliDihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region

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Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9.

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Three-dimensional holograph vector of atomic interaction field (3D-HoVAIF): a novel rotation-translation invariant 3D structure descriptor and its applications to peptides.

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A mechanistic study of 3-aminoindazole cyclic urea HIV-1 protease inhibitors using comparative QSAR.

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Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor

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Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays

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QSAR study of a large set of 3-pyridyl ethers as ligands of the alpha4beta2 nicotinic acetylcholine receptor

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On the optimization of hydrophobic and hydrophilic substituent interactions of 2,4-diamino-5-(substituted-benzyl)pyrimidines with dihydrofolate reductase

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Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models.

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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies

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Computational modeling tools for the design of potent antimalarial bisbenzamidines: overcoming the antimalarial potential of pentamidine.

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Interpreting computational neural network quantitative structure-activity relationship models: a detailed interpretation of the weights and biases.

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12 December 2020

Probabilistic neural network model for the in silico evaluation of anti-HIV activity and mechanism of action.

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12 December 2020

A composite model for HERG blockade

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12 December 2020

Radial basis function network-based transform for a nonlinear support vector machine as optimized by a particle swarm optimization algorithm with application to QSAR studies

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12 December 2020

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Stereospecific synthesis, structure-activity relationship, and oral bioavailability of tetrahydropyrimidin-2-one HIV protease inhibitors

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Six-membered cyclic ureas as HIV-1 protease inhibitors: a QSAR study based on CODESSA PRO approach. Quantitative structure-activity relationships

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12 December 2020

On structural interpretation of several distance related topological indices

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12 December 2020

Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted-benzyl)-2,4-diaminopyrimidines

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Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

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12 December 2020

Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation.

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12 December 2020

Using multivariate adaptive regression splines to QSAR studies of dihydroartemisinin derivatives

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12 December 2020

Application of quantitative structure-activity relationships to the modeling of antitubercular compounds. 1. The hydrazide family.

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Antimalarial activity: a QSAR modeling using CODESSA PRO software.

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12 December 2020

Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study

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12 December 2020

Some new trends in chemical graph theory

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12 December 2020

Scores of extended connectivity fingerprint as descriptors in QSPR study of melting point and aqueous solubility

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12 December 2020

A general method for exploiting QSAR models in lead optimization

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12 December 2020

Cheminformatics analysis and learning in a data pipelining environment

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12 December 2020

Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-artificial neural networks

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12 December 2020

A mechanism-mediated model for carcinogenicity: model content and prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 25 organic chemicals

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12 December 2020

Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution

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12 December 2020

Ensemble feature selection: consistent descriptor subsets for multiple QSAR models.

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12 December 2020

A rapid computational filter for cytochrome P450 1A2 inhibition potential of compound libraries

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12 December 2020

QSAR for anti-malarial activity of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives

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12 December 2020

Robust quantitative modeling of peptide binding affinities for MHC molecules using physical-chemical descriptors

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12 December 2020

Visualisation and interpretation of Support Vector Regression models

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12 December 2020

Feature selection for structure-activity correlation using binary particle swarms

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12 December 2020

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12 December 2020

Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines.

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12 December 2020

Design, synthesis, and X-ray crystal structure of a potent dual inhibitor of thymidylate synthase and dihydrofolate reductase as an antitumor agent

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12 December 2020

Nonlinear support vector machine visualization for risk factor analysis using nomograms and localized radial basis function kernels

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12 December 2020

QSAR studies on antimalarial substituted phenyl analogues and their N(omega)-oxides

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12 December 2020

10.1007/S10822-008-9240-5

Identifiers

DOI

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21 December 2017

DBLP publication ID

journals/jcamd/Guha08

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DBLP Dataset 2021-01-02

28 January 2021

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21 December 2017