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| Open AccessRETRACTED ARTICLE: Computational Drug Repositioning for Gastric Cancer using Reversal Gene Expression Profiles
- In-Wha Kim
- , Hayoung Jang
- & Jung Mi Oh
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| Open AccessA novel benzamine lead compound of histone deacetylase inhibitor ZINC24469384 can suppresses HepG2 cells proliferation by upregulating NR1H4
- Qiuhang Song
- , Mingyue Li
- & Yuxin Li
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| Open AccessModulation of Human Hsp90α Conformational Dynamics by Allosteric Ligand Interaction at the C-Terminal Domain
- David L. Penkler
- & Özlem Tastan Bishop
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| Open AccessOptiPharm: An evolutionary algorithm to compare shape similarity
- S. Puertas-Martín
- , J. L. Redondo
- & H. Pérez-Sánchez
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| Open AccessCharacterization of drug binding within the HCN1 channel pore
- Jérémie Tanguay
- , Karen M. Callahan
- & Nazzareno D’Avanzo
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| Open AccessLINCS L1000 dataset-based repositioning of CGP-60474 as a highly potent anti-endotoxemic agent
- Hyun-Wook Han
- , Soojung Hahn
- & Jongman Yoo
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| Open AccessTargeting Nucleotide Binding Domain of Multidrug Resistance-associated Protein-1 (MRP1) for the Reversal of Multi Drug Resistance in Cancer
- Divya Dhasmana
- , Ashutosh Singh
- & Neha Garg
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Article
| Open AccessWater Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water
- Sang Won Jung
- , Minsup Kim
- & Art E. Cho
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Article
| Open AccessNano-particle mediated inhibition of Parkinson’s disease using computational biology approach
- Aman Chandra Kaushik
- , Shiv Bharadwaj
- & Dong-Qing Wei
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| Open AccessSalvianolic acids from antithrombotic Traditional Chinese Medicine Danshen are antagonists of human P2Y1 and P2Y12 receptors
- Xuyang Liu
- , Zhan-Guo Gao
- & Suwen Zhao
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| Open AccessComparative systems analysis of the secretome of the opportunistic pathogen Aspergillus fumigatus and other Aspergillus species
- R. P. Vivek-Ananth
- , Karthikeyan Mohanraj
- & Areejit Samal
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Article
| Open AccessComputational repositioning and preclinical validation of mifepristone for human vestibular schwannoma
- Jessica E. Sagers
- , Adam S. Brown
- & Konstantina M. Stankovic
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Article
| Open AccessIdentification of new inhibitors against human Great wall kinase using in silico approaches
- Ummi Ammarah
- , Amit Kumar
- & Gauri Misra
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Article
| Open AccessMolecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study
- Dharmendra K. Yadav
- , Surendra Kumar
- & Mi-hyun Kim
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Article
| Open AccessZerumbone reduces proliferation of HCT116 colon cancer cells by inhibition of TNF-alpha
- Salam Pradeep Singh
- , Khumukcham Nongalleima
- & Dinabandhu Sahoo
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| Open AccessVirtual screening for inhibitors of the human TSLP:TSLPR interaction
- Dries Van Rompaey
- , Kenneth Verstraete
- & Hans De Winter
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Article
| Open AccessDiscovery of novel choline acetyltransferase inhibitors using structure-based virtual screening
- Rajnish Kumar
- , Amit Kumar
- & Taher Darreh-Shori
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Article
| Open AccessTargeting SxIP-EB1 interaction: An integrated approach to the discovery of small molecule modulators of dynamic binding sites
- T. B. Almeida
- , A. J. Carnell
- & N. G. Berry
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Article
| Open AccessProtein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration
- Nafisa M. Hassan
- , Amr A. Alhossary
- & Chee-Keong Kwoh
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Article
| Open AccessIdentification of neuraminidase inhibitors against dual H274Y/I222R mutant strains
- Kai-Cheng Hsu
- , Hui-Chen Hung
- & Jinn-Moon Yang
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Article
| Open AccessIdentification of a specific agonist of human TAS2R14 from Radix Bupleuri through virtual screening, functional evaluation and binding studies
- Yuxin Zhang
- , Xing Wang
- & Yanjiang Qiao
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Article
| Open AccessBitter or not? BitterPredict, a tool for predicting taste from chemical structure
- Ayana Dagan-Wiener
- , Ido Nissim
- & Masha Y. Niv
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Article
| Open AccessAn iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes
- Shuntaro Chiba
- , Takashi Ishida
- & Masakazu Sekijima
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Article
| Open AccessNew molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies
- Shengrong Li
- , Jilin Fan
- & Pinghua Sun
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Article
| Open AccessCurcumin liposomes interfere with quorum sensing system of Aeromonas sobria and in silico analysis
- Ting Ding
- , Tingting Li
- & Jianrong Li
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Article
| Open AccessFragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site
- Pierre Matricon
- , Anirudh Ranganathan
- & Jens Carlsson
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Article
| Open Access3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7
- Sarfaraz Alam
- & Feroz Khan
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Article
| Open AccessIdentification of Histamine H3 Receptor Ligands Using a New Crystal Structure Fragment-based Method
- Ida Osborn Frandsen
- , Michael W. Boesgaard
- & David E. Gloriam
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Article
| Open AccessPredicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space
- Antonio Peón
- , Stefan Naulaerts
- & Pedro J. Ballester
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Article
| Open AccessStructure-Guided Design of C4-alkyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-ones as Potent and Mutant-Selective Epidermal Growth Factor Receptor (EGFR) L858R/T790M Inhibitors
- Yongjia Hao
- , Jiankun Lyu
- & Honglin Li
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| Open AccessIdentification of an in vivo orally active dual-binding protein-protein interaction inhibitor targeting TNFα through combined in silico/in vitro/in vivo screening
- Hadley Mouhsine
- , Hélène Guillemain
- & Jean-François Zagury
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Article
| Open AccessHybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery
- Ignacio Ponzoni
- , Víctor Sebastián-Pérez
- & Nuria E. Campillo
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Article
| Open AccessInteractive Toxicogenomics: Gene set discovery, clustering and analysis in Toxygates
- Johan Nyström-Persson
- , Yayoi Natsume-Kitatani
- & Kenji Mizuguchi
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Article
| Open AccessPerformance of machine-learning scoring functions in structure-based virtual screening
- Maciej Wójcikowski
- , Pedro J. Ballester
- & Pawel Siedlecki
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Article
| Open AccessIn-Silico Drug discovery approach targeting receptor tyrosine kinase-like orphan receptor 1 for cancer treatment
- Onkar Nath
- , Archana Singh
- & Indrakant K. Singh
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Article
| Open AccessIdentification of small molecule inhibitors of Interleukin-18
- Brian Krumm
- , Xiangzhi Meng
- & Junpeng Deng
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Article
| Open AccessNovel 1, 4-dihydropyridines for L-type calcium channel as antagonists for cadmium toxicity
- Madhu Sudhana Saddala
- , Ramesh Kandimalla
- & Usha Rani Asupatri
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Article
| Open AccessA Bayesian Target Predictor Method based on Molecular Pairing Energies estimation
- Antoni Oliver
- , Vincent Canals
- & Josep L. Rosselló
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| Open AccessSwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
- Antoine Daina
- , Olivier Michielin
- & Vincent Zoete
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Article
| Open AccessHuman enterovirus 71 protein interaction network prompts antiviral drug repositioning
- Lu Han
- , Kang Li
- & Shengqi Wang
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| Open AccessRibavirin suppresses bacterial virulence by targeting LysR-type transcriptional regulators
- Rahul Shubhra Mandal
- , Atri Ta
- & Santasabuj Das
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| Open AccessNew arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage
- Dharmendra K. Yadav
- , Reeta Rai
- & Ramendra Pratap
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| Open AccessInter-individual variability and modeling of electrical activity: a possible new approach to explore cardiac safety?
- Jean-Yves Le Guennec
- , Jérôme Thireau
- & Pascal Champéroux
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Article
| Open AccessIrigenin, a novel lead from Western Himalayan chemiome inhibits Fibronectin-Extra Domain A induced metastasis in Lung cancer cells
- Asif Amin
- , Naveed Anjum Chikan
- & Raies A. Qadri
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| Open AccessNovel Agonist Bioisosteres and Common Structure-Activity Relationships for The Orphan G Protein-Coupled Receptor GPR139
- Mohamed A. Shehata
- , Anne C. Nøhr
- & David E. Gloriam
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| Open AccessStructural insights into conformational stability of both wild-type and mutant EZH2 receptor
- Imlimaong Aier
- , Pritish Kumar Varadwaj
- & Utkarsh Raj
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| Open AccessMarkov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking
- Sudipto Mukherjee
- , George A. Pantelopulos
- & Vincent A. Voelz
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| Open AccessRepositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay
- Yisu Li
- , Binbin Guo
- & Weiliang Zhu
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Article
| Open AccessA Rational Approach for the Identification of Non-Hydroxamate HDAC6-Selective Inhibitors
- Laura Goracci
- , Nathalie Deschamps
- & Alessandra Nurisso