(Q42574841)

2 November 2017

Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI). (English)

1 reference

2 November 2017

4

Curt Breneman

0 references

Nagamani Sukumar

object named as

Nagamani Sukumar

3

0 references

Alexander Tropsha

object named as

Alexander Tropsha

5

1 reference

2 November 2017

Scott Oloff

1

1 reference

PMCID

2755506

2 November 2017

Shuxing Zhang

2

1 reference

PMCID

2755506

2 November 2017

Curt Breneman

4

1 reference

2 November 2017

1 March 2006

1 reference

Journal of Chemical Information and Modeling

2 November 2017

1 reference

2 November 2017

46

1 reference

2 November 2017

844-851

1 reference

2 November 2017

2

1 reference

The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

2 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Rational selection of training and test sets for the development of validated QSAR models

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Ligand binding affinities from MD simulations.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

3-D pharmacophores in drug discovery

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Chemoinformatics - similarity and diversity in chemical libraries

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Molecular docking towards drug discovery

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Automated docking of flexible ligands: applications of AutoDock

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Flexible ligand docking using a genetic algorithm.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Molecular connectivity. 4. Relations to biological activities

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Molecular connectivity V: connectivity series concept applied to density

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Prediction of protein retention times in anion-exchange chromatography systems using support vector regression.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Prediction of protein retention in ion-exchange systems using molecular descriptors obtained from crystal structure.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA).

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

Matching chemistry and shape in molecular docking

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2755506

A new method for predicting binding affinity in computer-aided drug design

16 August 2018

1 reference

12 December 2020

Molecular connectivity. 6. Examination of the parabolic relationship between molecular connectivity and biological activity

1 reference

12 December 2020

Molecular Connectivity III: Relationship to Partition Coefficients

1 reference

12 December 2020

The characterization of chemical structures using molecular properties. A survey

1 reference

12 December 2020

Molecular Connectivity VII: Specific Treatment of Heteroatoms

1 reference

12 December 2020

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

1 reference

12 December 2020

Identifiers

DOI

10.1021/CI050065R

1 reference

journals/jcisd/OloffZSBT06

2 November 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

2 November 2017

1 reference

PMCID

2755506