Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

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Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2.

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Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

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2017年論文

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Comprehensive and Automated Li ...... rome P450 Aromatase Inhibitors

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Comprehensive and Automated Li ...... rome P450 Aromatase Inhibitors

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Comprehensive and Automated Li ...... rome P450 Aromatase Inhibitors

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P1476

Comprehensive and Automated Li ...... rome P450 Aromatase Inhibitors

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Jörg D Wichard

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Luigi Capoferri

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P2860

Structural basis for androgen specificity and oestrogen synthesis in human aromatase

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Effects of diverse dietary phytoestrogens on cell growth, cell cycle and apoptosis in estrogen-receptor-positive breast cancer cells

Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms

Alchemical free energy methods for drug discovery: progress and challenges

Molecular pharmacology of aromatase and its regulation by endogenous and exogenous agents.

Ligand binding affinities from MD simulations.

Virtual ligand screening: strategies, perspectives and limitations.

Aromatase inhibitors in adjuvant therapy for hormone receptor positive breast cancer: a systematic review.

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2294-2308

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scholarly article

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10.1021/ACS.JCIM.7B00222

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2017-08-04T00:00:00Z

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28776988

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5615371

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Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

about

P2860

P2860

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

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P356

P433

P478

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P577

P698

P932

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P1476

P2093

P2860

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P31

P356

P433

P478

P50

P577

P698

P932