搜索页_Virtual+High-Throughput+Screening

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在“Elsevier电子期刊”中，命中：147条，耗时：0.0209905 秒

在所有数据库中总计命中：659条

1.Developing an in silico pipeline for faster drug candidate discovery: Virtual high throughput screening with the Signature molecular descriptor using support vector machine models

作者：Jonathan Jun Feng Chen^a ; Donald Patrick Visco Jr.^b

关键词：Virtual high throughput screening ; QSAR ; Drug discovery ; CAMD ; Signature

刊名：Chemical Engineering Science

出版年：2017

2.Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening

作者：Finith E. Jernigan^a ; ¹ ; Jun-ichi Hanai^b ; ^c ; Vikas P. Sukhatme^b ; ^c ; ^d ; Lijun Sun^a ; ^{lsun1@bidmc.harvard.edu}

关键词：Virtual screening ; Furoic acid ; ATP citrate lyase inhibitor ; Cancer metabolism ; Cancer stemness

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

3.Evaluation of biological properties of 3,3′,4,4′-benzophenonetetracarboxylic dianhydride derivatives and their ability to inhibit hexokinase activity

作者：Krzysztof Kochel^a ; ^{kkochel@biol.uni.lodz.pl} ; Mateusz D. Tomczyk^b ; Rui F. Simõ ; es^c ; Tomasz Frączek^d ; Adrian Soboń^e ; Paulo J. Oliveira^c ; Krzysztof Z. Walczak^b ; Aneta Koceva-Chyła^a

关键词：Virtual High-Throughput Screening ; Hexokinase II ; P19 cells ; Cytotoxicity ; Mitochondrial membrane potential

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

4.Identification of natural allosteric inhibitor for Akt1 protein through computational approaches and in vitro evaluation

作者：T. Pragna Lakshmi^a ; ^{pragnapcu@gmail.com} ; Amit Kumar^a ; ^{amit.kumar10nov@gmail.com} ; Veena Vijaykumar^b ; ^{btveenavijaykumar@gmail.com} ; Sakthivel Natarajan^b ; ^{puns2005@gmail.com} ; Ramadas Krishna^a ; ^{krishstrucbio@gmail.com}

关键词：PKB ; protein kinase B ; CPH ; common pharmacophore hypothesis ; RMSE ; root mean-square error ; PLS ; partial least-squares ; QSAR ; quantitative structure-activity relationship ; TCM ; traditional Chinese medicine ; HTVS ; high-throughput virtual screening ; SP ; standard precision ; XP ; extra precision ; DFT ; density functional theory ; HOMO ; higher occupied frontier orbitals ; LUMO ; lower unoccupied frontier orbitals ; MDS ; molecular dynamic simulations

刊名：International Journal of Biological Macromolecules

出版年：2017

5.Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors

作者：Dá ; vid Bajusz ; Gyö ; rgy G. Ferenczy ; Gyö ; rgy M. Keserű ; ^{keseru.gyorgy@ttk.mta.hu}

关键词：AUC ; area under the (ROC) curve ; EF ; enrichment factor ; FDA ; Food and Drug Administration ; FPR ; false positive rate ; HTVS ; high throughput virtual screening ; JAK ; Janus kinase ; LLE ; lipophilic ligand efficiency ; LELP ; lipophilicity-corrected ligand efficiency ; PME ; particle mesh Ewald [method] ; ROC ; receiver operating characteristic [curve] ; SP ; standard precision ; STAT ; signal transducers and activators of transcription ; TPR ; true positive rate

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

6.High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP_248-286 aggregation inhibitors as anti-HIV agents

作者：Ruchi Malik^a ; ^{ruchimalik1976@curaj.ac.in" class="auth_mail" title="E-mail the corresponding author} ; Devendra Bunkar^a ; ^{deepnice4u@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Bhanwar Singh Choudhary^a ; ^{bhanwarjakhar85@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Shubham Srivastava^a ; ^{shubhamsrv4@hotmail.com" class="auth_mail" title="E-mail the corresponding author} ; Pakhuri Mehta^a ; ^{pakhurimehta@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Manish Sharma^b ; ^{smanishbits@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Amyloid fibril ; SEVI ; PAP248-286 ; HIV ; Epigallocatechin-3-gallate ; Docking ; Virtual screening ; ADMET

刊名：Journal of Molecular Structure

出版年：2016

7.Engineering another class of anti-tubercular lead: Hit to lead optimization of an intriguing class of gyrase ATPase inhibitors

作者：Variam Ullas Jeankumar¹ ; Rudraraju Srilakshmi Reshma¹ ; Rahul Vats ; Renuka Janupally ; Shalini Saxena ; Perumal Yogeeswari ; Dharmarajan Sriram ; ^{dsriram@hyderabad.bits-pilani.ac.in" class="auth_mail" title="E-mail the corresponding author}

关键词：Medium throughput virtual screening ; Mycobacterium tuberculosis ; DNA gyrase ; Differential scanning fluorimetry

刊名：European Journal of Medicinal Chemistry

出版年：2016

8.Novel non-peptide small molecules preventing IKKβ/NEMO association inhibit NF-κB activation in LPS-stimulated J774 macrophages

作者：Francesca De Falco¹ ; Carmen Di Giovanni¹ ; Carmen Cerchia ; Daniela De Stefano² ; Antonella Capuozzo ; Carlo Irace ; Teresa Iuvone ; Rita Santamaria ; Rosa Carnuccio ; ^{rosa.carnuccio@unina.it" class="auth_mail" title="E-mail the corresponding author} ; Antonio Lavecchia ; ^{antonio.lavecchia@unina.it" class="auth_mail" title="E-mail the corresponding author}

关键词：ADME ; absorption ; distribution ; metabolism ; and excretion ; DMEM ; Dulbecco&rsquo ; s modified Eagle&rsquo ; s medium ; DMSO ; dimethyl sulfoxide ; EMSA ; Electrophoretic Mobility Shift Assay ; Erk ; extracellular-signal-related kinase ; FBS ; foetal bovine serum ; GAPDH ; glyceraldehyde-3-phosphate dehydrogenase ; Glide SP ; Glide Single Precision ; Glide XP ; Glide extra precision ; H-bonds ; hydrogen bonds ; HTVS ; high-throughput virtual screening ; IKK ; IκB kinase ; iNOS ; inducible nitric-oxide synthase ; J774 macrop

刊名：Biochemical Pharmacology

出版年：2016

9.High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania

作者：Rajan Kumar Pandey^a ; Parmila Verma^a ; Drista Sharma^b ; Tarun Kumar Bhatt^b ; Shyam Sundar^c ; Vijay Kumar Prajapati^a ; ^{vkprajapati@curaj.ac.in" class="auth_mail" title="E-mail the corresponding author} ; ^{vijay84bhu@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Imipramine ; Molecular dynamics ; Trypanothione reductase ; Visceral leishmaniasis ; ADMET

刊名：Biomedicine & Pharmacotherapy

出版年：2016

10.Variability in cardiac electrophysiology: Using experimentally-calibrated populations of models to move beyond the single virtual physiological human paradigm

作者：Anna Muszkiewicz^a ; Oliver J. Britton^a ; Philip Gemmell^b ; Elisa Passini^a ; Carlos Sá ; nchez^c ; Xin Zhou^a ; Annamaria Carusi^d ; T. Alexander Quinn^e ; Kevin Burrage^a ; ^f ; ^g ; Alfonso Bueno-Orovio^a ; Blanca Rodriguez^a ; ^{blanca.rodriguez@cs.ox.ac.uk" class="auth_mail" title="E-mail the corresponding author}

关键词：Physiological variability ; Cardiac electrophysiology ; Populations of models ; Action potential ; In silico high-throughput screening ; Arrhythmias

刊名：Progress in Biophysics and Molecular Biology

出版年：2016

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