(Q38029143)

27 August 2017

title

De novo design: balancing novelty and confined chemical space (English)

1 reference

27 August 2017

author

Eugene I. Shakhnovich

series ordinal

2

object named as

Eugene I Shakhnovich

1 reference

27 August 2017

Peter S Kutchukian

1

1 reference

27 August 2017

language of work or name

English

0 references

publication date

30 June 2010

1 reference

Expert Opinion on Drug Discovery

27 August 2017

published in

1 reference

27 August 2017

volume

5

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27 August 2017

issue

8

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27 August 2017

page(s)

789-812

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The art and practice of structure-based drug design: A molecular modeling perspective

27 August 2017

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De novo ligand design to partially flexible active sites: application of the ReFlex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor.

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Prediction of CNS activity of compound libraries using substructure analysis

21 January 2018

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21 January 2018

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21 January 2018

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Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.

21 January 2018

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Evaluation and application of multiple scoring functions for a virtual screening experiment

21 January 2018

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Assessing scoring functions for protein-ligand interactions

21 January 2018

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Detailed analysis of scoring functions for virtual screening

21 January 2018

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21 January 2018

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Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

21 January 2018

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21 January 2018

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ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach.

21 January 2018

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Development of reliable aqueous solubility models and their application in druglike analysis

21 January 2018

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An integrated in silico analysis of drug-binding to human serum albumin.

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

21 January 2018

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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

21 January 2018

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SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions.

21 January 2018

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21 January 2018

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21 January 2018

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SkelGen: a general tool for structure-based de novo ligand design.

21 January 2018

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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

21 January 2018

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Grand canonical Monte Carlo simulation of ligand-protein binding.

21 January 2018

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Rational design of macrolides by virtual screening of combinatorial libraries generated through in silico manipulation of polyketide synthases.

21 January 2018

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Efficient drug lead discovery and optimization

21 January 2018

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AutoGrow: a novel algorithm for protein inhibitor design

21 January 2018

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Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors

21 January 2018

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Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor

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Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization

21 January 2018

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From docking false-positive to active anti-HIV agent

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Minimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase Inhibitors

21 January 2018

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Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping.

21 January 2018

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Structure-based design of substituted biphenyl ethylene ethers as ligands binding in the hydrophobic pocket of gp41 and blocking the helical bundle formation.

21 January 2018

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4-Benzyl and 4-benzoyl-3-dimethylaminopyridin-2(1H)-ones: in vitro evaluation of new C-3-amino-substituted and C-5,6-alkyl-substituted analogues against clinically important HIV mutant strains

21 January 2018

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Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I).

21 January 2018

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Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase

21 January 2018

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Discovery of a novel HCV helicase inhibitor by a de novo drug design approach

21 January 2018

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Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors

21 January 2018

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Design, synthesis, and activity of analogues of phosphinothricin as inhibitors of glutamine synthetase

21 January 2018

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FK506-binding protein ligands: structure-based design, synthesis, and neurotrophic/neuroprotective properties of substituted 5,5-dimethyl-2-(4-thiazolidine)carboxylates

21 January 2018

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De novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants

21 January 2018

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Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4.

21 January 2018

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Designing active template molecules by combining computational de novo design and human chemist's expertise

21 January 2018

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De novo design of a picomolar nonbasic 5-HT(1B) receptor antagonist

21 January 2018

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Molecular modeling, synthesis, and activity studies of novel biaryl and fused-ring BACE1 inhibitors

21 January 2018

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21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Small-molecule inhibitors of the MDM2-p53 protein-protein interaction based on an isoindolinone scaffold

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

A de novo designed inhibitor of D-Ala-D-Ala ligase from E. coli

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

The first de novo-designed antagonists of the human NK(2) receptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

The first de novo designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Design and synthesis of new hydroxyethylamines as inhibitors of D-alanyl-D-lactate ligase (VanA) and D-alanyl-D-alanine ligase (DdlB).

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Kinase inhibitor data modeling and de novo inhibitor design with fragment approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

Binding Response: A Descriptor for Selecting Ligand Binding Site on Protein Surfaces

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.497534

10.1517/17460441.2010.497534

21 January 2018

Identifiers

DOI

1 reference

27 August 2017

1 reference