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Best matches for "binding affinity" and prediction:

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Items: 1 to 20 of 1009

1.

Prediction of ALK mutations mediating ALK-TKIs resistance and drug re-purposing to overcome the resistance.

Okada K, Araki M, Sakashita T, Ma B, Kanada R, Yanagitani N, Horiike A, Koike S, Oh-Hara T, Watanabe K, Tamai K, Maemondo M, Nishio M, Ishikawa T, Okuno Y, Fujita N, Katayama R.

EBioMedicine. 2019 Jan 17. pii: S2352-3964(19)30024-6. doi: 10.1016/j.ebiom.2019.01.019. [Epub ahead of print]

PMID:
30662002
2.

Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation.

Aldeghi M, Gapsys V, de Groot BL.

ACS Cent Sci. 2018 Dec 26;4(12):1708-1718. doi: 10.1021/acscentsci.8b00717. Epub 2018 Dec 13.

3.

Exploring the effectiveness of novel benzimidazoles as CB2 ligands: synthesis, biological evaluation, molecular docking studies and ADMET prediction.

Tonelli M, Cichero E, Mahmoud AM, Rabbito A, Tasso B, Fossa P, Ligresti A.

Medchemcomm. 2018 Oct 10;9(12):2045-2054. doi: 10.1039/c8md00461g. eCollection 2018 Dec 1.

PMID:
30647880
4.

Prediction of the binding affinity of aptamers against the influenza virus.

Yu X, Wang Y, Yang H, Huang X.

SAR QSAR Environ Res. 2019 Jan;30(1):51-62. doi: 10.1080/1062936X.2018.1558416. Epub 2019 Jan 14.

PMID:
30638061
5.

Steroidal glycoalkaloids from Solanum nigrum target cytoskeletal proteins: an in silico analysis.

Ahmad R.

PeerJ. 2019 Jan 3;7:e6012. doi: 10.7717/peerj.6012. eCollection 2019.

6.

Antigenic Peptide Prediction From E6 and E7 Oncoproteins of HPV Types 16 and 18 for Therapeutic Vaccine Design Using Immunoinformatics and MD Simulation Analysis.

Jabbar B, Rafique S, Salo-Ahen OMH, Ali A, Munir M, Idrees M, Mirza MU, Vanmeert M, Shah SZ, Jabbar I, Rana MA.

Front Immunol. 2018 Dec 19;9:3000. doi: 10.3389/fimmu.2018.03000. eCollection 2018.

7.

Polymorphisms in plastoquinol oxidase (PTOX) from Arabidopsis accessions indicate SNP-induced structural variants associated with altitude and rainfall.

Thiers KLL, da Silva JHM, Sartori GR, Dos Santos CP, Saraiva KDDC, Roque ALM, Arnholdt-Schmitt B, Costa JH.

J Bioenerg Biomembr. 2019 Jan 7. doi: 10.1007/s10863-018-9784-6. [Epub ahead of print]

PMID:
30617736
8.

In silico analysis of four structural proteins of aphthovirus serotypes revealed significant B and T cell epitopes.

Raza S, Siddique K, Rabbani M, Yaqub T, Anjum AA, Ibrahim M, Azhar M, Jamil F, Rasheed MA.

Microb Pathog. 2019 Jan 5;128:254-262. doi: 10.1016/j.micpath.2019.01.007. [Epub ahead of print]

PMID:
30616000
9.

MicroRNA-663 antagonizes apoptosis antagonizing transcription factor to induce apoptosis in epithelial cells.

Benakanakere MR, Zhao J, Finoti L, Schattner R, Odabas-Yigit M, Kinane DF.

Apoptosis. 2019 Jan 4. doi: 10.1007/s10495-018-01513-9. [Epub ahead of print]

PMID:
30610504
10.

In silico drug design of inhibitor of nuclear factor kappa B kinase subunit beta inhibitors from 2-acylamino-3-aminothienopyridines based on quantitative structure-activity relationships and molecular docking.

Wang JL, Li L, Hu MB, Wu B, Fan WX, Peng W, Wei DN, Wu CJ.

Comput Biol Chem. 2018 Dec 27;78:297-305. doi: 10.1016/j.compbiolchem.2018.12.021. [Epub ahead of print]

PMID:
30605855
11.

In silico design of MHC class I high binding affinity peptides through motifs activation map.

Xiao Z, Zhang Y, Yu R, Chen Y, Jiang X, Wang Z, Li S.

BMC Bioinformatics. 2018 Dec 31;19(Suppl 19):516. doi: 10.1186/s12859-018-2517-3.

12.

Ensemble-based replica exchange alchemical free energy methods: the effect of protein mutations on inhibitor binding.

Bhati AP, Wan S, Coveney PV.

J Chem Theory Comput. 2018 Dec 28. doi: 10.1021/acs.jctc.8b01118. [Epub ahead of print]

PMID:
30592603
13.

Structure-based methods for binding mode and binding affinity prediction for peptide-MHC complexes.

Antunes DA, Abella JR, Devaurs D, Rigo MM, Kavraki LE.

Curr Top Med Chem. 2018 Dec 23. doi: 10.2174/1568026619666181224101744. [Epub ahead of print]

PMID:
30582480
14.

Genetics of ncHH: from a peculiar inheritance of a novel GNRHR mutation to a comprehensive review of the literature.

Cioppi F, Riera-Escamilla A, Manilall A, Guarducci E, Todisco T, Corona G, Colombo F, Bonomi M, Flanagan CA, Krausz C.

Andrology. 2018 Dec 21. doi: 10.1111/andr.12563. [Epub ahead of print]

PMID:
30575316
15.

Pharmacoinformatics and molecular docking reveal potential drug candidates against Schizophrenia to target TAAR6.

Tahir RA, Wu H, Javed N, Khalique A, Khan SAF, Mir A, Ahmed MS, Barreto GE, Qing H, Ashraf GM, Sehgal SA.

J Cell Physiol. 2018 Dec 19. doi: 10.1002/jcp.27999. [Epub ahead of print]

PMID:
30569503
16.

Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold.

Day AL, Greisen P, Doyle L, Schena A, Stella N, Johnsson K, Baker D, Stoddard B.

Protein Eng Des Sel. 2018 Dec 19. doi: 10.1093/protein/gzy031. [Epub ahead of print]

PMID:
30566669
17.

NeoDTI: neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions.

Wan F, Hong L, Xiao A, Jiang T, Zeng J.

Bioinformatics. 2019 Jan 1;35(1):104-111. doi: 10.1093/bioinformatics/bty543.

PMID:
30561548
18.

PotentialNet for Molecular Property Prediction.

Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS.

ACS Cent Sci. 2018 Nov 28;4(11):1520-1530. doi: 10.1021/acscentsci.8b00507. Epub 2018 Nov 2.

19.

Epitope-Based Peptide Vaccine Against Fructose-Bisphosphate Aldolase of Madurella mycetomatis Using Immunoinformatics Approaches.

Mohammed AA, ALnaby AM, Sabeel SM, AbdElmarouf FM, Dirar AI, Ali MM, Khandgawi MA, Yousif AM, Abdulgadir EM, Sabahalkhair MA, Abbas AE, Hassan MA.

Bioinform Biol Insights. 2018 Nov 12;12:1177932218809703. doi: 10.1177/1177932218809703. eCollection 2018.

20.

A Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States.

de Oliveira C, Yu HS, Chen W, Abel R, Wang L.

J Chem Theory Comput. 2018 Dec 11. doi: 10.1021/acs.jctc.8b00826. [Epub ahead of print]

PMID:
30537823

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