(Q37412416)

English

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

scientific article published on May 2006

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scholarly article

1 reference

Europe PubMed Central

20 August 2017

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces (English)

1 reference

Europe PubMed Central

20 August 2017

protein structure

0 references

Alexander Tropsha

3

object named as

Alexander Tropsha

1 reference

Europe PubMed Central

20 August 2017

Alexander Golbraikh

2

object named as

Alexander Golbraikh

1 reference

Europe PubMed Central

20 August 2017

1

object named as

Shuxing Zhang

1 reference

Europe PubMed Central

20 August 2017

language of work or name

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publication date

1 May 2006

1 reference

Europe PubMed Central

20 August 2017

Journal of Medicinal Chemistry

1 reference

Europe PubMed Central

20 August 2017

49

1 reference

Europe PubMed Central

20 August 2017

9

1 reference

Europe PubMed Central

20 August 2017

2713-2724

1 reference

Europe PubMed Central

20 August 2017

Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2773514

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

1 reference

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

1 reference

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Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions

1 reference

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BIND: the Biomolecular Interaction Network Database

1 reference

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A review of protein-small molecule docking methods

1 reference

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6 September 2017

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

1 reference

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Quantitative structure-permeability relationships (QSPRs) for percutaneous absorption

1 reference

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From knowledge-based potentials to combinatorial lead design in silico

1 reference

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Principles of docking: An overview of search algorithms and a guide to scoring functions

1 reference

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1 reference

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6 September 2017

1 reference

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Development and current status of the CHARMM force field for nucleic acids.

1 reference

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Ligand-protein database: linking protein-ligand complex structures to binding data

1 reference

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Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations.

1 reference

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Statistical potentials and scoring functions applied to protein-ligand binding

1 reference

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1 reference

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1 reference

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The Protein Data Bank

1 reference

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Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein

1 reference

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Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs

1 reference

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6 September 2017

Statistical geometry analysis of proteins: implications for inverted structure prediction.

1 reference

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Delaunay tessellation of proteins: four body nearest-neighbor propensities of amino acid residues

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Structural origins of high-affinity biotin binding to streptavidin

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Automated docking of substrates to proteins by simulated annealing

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Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate

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Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex

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Prediction of mutagenicity utilizing a hierarchical QSAR approach

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Improved QSARs for predictive toxicology of halogenated hydrocarbons

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Diverse viewpoints on computational aspects of molecular diversity.

1 reference

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Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.

1 reference

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1 reference

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Statistical Mechanical Treatment of Protein Conformation. I. Conformational Properties of Amino Acids in Proteins

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Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods.

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Knowledge-based scoring function to predict protein-ligand interactions.

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Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

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Three-dimensional quantitative structure-activity relationship of interleukin 1-beta converting enzyme inhibitors: A comparative molecular field analysis study

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Three-dimensional quantitative structure activity relationships (3-D-QSAR) of antihyperglycemic agents

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Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II

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Principles of docking: An overview of search algorithms and a guide to scoring functions

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based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JM050260X

1 reference

Europe PubMed Central

20 August 2017

1 reference

Europe PubMed Central

20 August 2017

1 reference

Europe PubMed Central

20 August 2017

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