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Combination of ligand- and structure-based methods in virtual screening

Drug discovery today. Technologies, 2013-09, Vol.10 (3), p.e395-e401

2013

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Computational Evaluation of N-Based Transannular Interactions in Some Model Fused Medium-Sized Heterocyclic Systems and Implications for Drug Design

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1631

2023

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Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease

ACS chemical biology, 2017-03, Vol.12 (3), p.825-832

2017

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Molecular targeting for treatment of human T-lymphotropic virus type 1 infection

Biomedicine & pharmacotherapy, 2019-01, Vol.109, p.770-778

2019

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Glycosylation and Sialylation of Macrophage-derived Human Apolipoprotein E Analyzed by SDS-PAGE and Mass Spectrometry

Molecular & cellular proteomics, 2010-09, Vol.9 (9), p.1968-1981

2010

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Tuning the properties of a cyclic RGD-containing tetrapeptide through backbone fluorination

Organic & biomolecular chemistry, 2019-01, Vol.17 (3), p.664-674

2019

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Combining spatial and chemical information for clustering pharmacophores

BMC bioinformatics, 2014, Vol.15 Suppl 16 (Suppl 16), p.S5-S5, Article S5

2014

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Novel DNA topoisomerase IIα inhibitors from combined ligand- and structure-based virtual screening

PloS one, 2014-12, Vol.9 (12), p.e114904

2014

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Design, synthesis and evaluation of N-aryl-glyoxamide derivatives as structurally novel bacterial quorum sensing inhibitors

Organic & biomolecular chemistry, 2016-01, Vol.14 (2), p.680-693

2016

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Design and Synthesis of Lactams Derived from Mucochloric and Mucobromic Acids as Pseudomonas aeruginosa Quorum Sensing Inhibitors

Molecules (Basel, Switzerland), 2018-05, Vol.23 (5), p.1106

2018

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Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors

Current computer-aided drug design, 2021-01, Vol.17 (4), p.538-549

2021

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S945L-CFTR molecular dynamics, functional characterization and tezacaftor/ivacaftor efficacy in vivo and in vitro in matched pediatric patient-derived cell models

Frontiers in pediatrics, 2022-11, Vol.10, p.1062766-1062766

2022

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Exploring DNA topoisomerase I ligand space in search of novel anticancer agents

PloS one, 2011-09, Vol.6 (9), p.e25150-e25150

2011

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Colony stimulating factor-1 receptor as a target for small molecule inhibitors

Bioorganic & medicinal chemistry, 2010-03, Vol.18 (5), p.1789-1797

2010

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Q1291H-CFTR molecular dynamics simulations and ex vivo theratyping in nasal epithelial models and clinical response to elexacaftor/tezacaftor/ivacaftor in a Q1291H/F508del patient

Frontiers in molecular biosciences, 2023-06, Vol.10, p.1148501-1148501

2023

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Molecular dynamics and functional characterization of I37R-CFTR lasso mutation provide insights into channel gating activity

iScience, 2022-01, Vol.25 (1), p.103710, Article 103710

2022

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Density functional theory assessment of transannular N⋯Y interactions in some medium-sized heterocycles

Computational and theoretical chemistry, 2022-02, Vol.1208, p.113543, Article 113543

2022

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Resistance to c-KIT kinase inhibitors conferred by V654A mutation

Molecular cancer therapeutics, 2007-03, Vol.6 (3), p.1159-1166

2007

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Differences in growth promotion, drug response and intracellular protein trafficking of FLT3 mutants

Iranian journal of basic medical sciences, 2014-11, Vol.17 (11), p.867-873

2014

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Selective pharmacophore design for α1-adrenoceptor subtypes

Journal of molecular graphics & modelling, 2006-09, Vol.25 (1), p.146-157

2006

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The Spermostatic and Microbicidal Actions of Quinones and Maleimides: Toward a Dual-Purpose Contraceptive Agent

Molecular pharmacology, 2009-07, Vol.76 (1), p.113-124

2009

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Therapeutic targeting of c-KIT in cancer

Expert opinion on investigational drugs, 2013-01, Vol.22 (1), p.103-115

2013

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The search for a topical dual action spermicide/microbicide

Current medicinal chemistry, 2007-03, Vol.14 (7), p.775-786

2007

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A novel structural framework for α(1A/D)-adrenoceptor selective antagonists identified using subtype selective pharmacophores

PloS one, 2011-05, Vol.6 (5), p.e19695-e19695

2011

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Molecular basis of the constitutive activity and STI571 resistance of Asp816Val mutant KIT receptor tyrosine kinase

Journal of molecular graphics & modelling, 2004-10, Vol.23 (2), p.139-152

2004

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Combination of ligand- and structure-based methods in virtual screening

Computational Evaluation of N-Based Transannular Interactions in Some Model Fused Medium-Sized Heterocyclic Systems and Implications for Drug Design

Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease

Molecular targeting for treatment of human T-lymphotropic virus type 1 infection

Glycosylation and Sialylation of Macrophage-derived Human Apolipoprotein E Analyzed by SDS-PAGE and Mass Spectrometry

Tuning the properties of a cyclic RGD-containing tetrapeptide through backbone fluorination

Combining spatial and chemical information for clustering pharmacophores

Novel DNA topoisomerase IIα inhibitors from combined ligand- and structure-based virtual screening

Design, synthesis and evaluation of N-aryl-glyoxamide derivatives as structurally novel bacterial quorum sensing inhibitors

Design and Synthesis of Lactams Derived from Mucochloric and Mucobromic Acids as Pseudomonas aeruginosa Quorum Sensing Inhibitors

Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors

S945L-CFTR molecular dynamics, functional characterization and tezacaftor/ivacaftor efficacy in vivo and in vitro in matched pediatric patient-derived cell models

Exploring DNA topoisomerase I ligand space in search of novel anticancer agents

Colony stimulating factor-1 receptor as a target for small molecule inhibitors

Q1291H-CFTR molecular dynamics simulations and ex vivo theratyping in nasal epithelial models and clinical response to elexacaftor/tezacaftor/ivacaftor in a Q1291H/F508del patient

Molecular dynamics and functional characterization of I37R-CFTR lasso mutation provide insights into channel gating activity

Density functional theory assessment of transannular N⋯Y interactions in some medium-sized heterocycles

Resistance to c-KIT kinase inhibitors conferred by V654A mutation

Differences in growth promotion, drug response and intracellular protein trafficking of FLT3 mutants

Selective pharmacophore design for α1-adrenoceptor subtypes

The Spermostatic and Microbicidal Actions of Quinones and Maleimides: Toward a Dual-Purpose Contraceptive Agent

Therapeutic targeting of c-KIT in cancer

The search for a topical dual action spermicide/microbicide

A novel structural framework for α(1A/D)-adrenoceptor selective antagonists identified using subtype selective pharmacophores

Molecular basis of the constitutive activity and STI571 resistance of Asp816Val mutant KIT receptor tyrosine kinase

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