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Items: 1 to 20 of 1434

1.

Synthesis, anticancer effect and molecular modeling of new thiazolylpyrazolyl coumarin derivatives targeting VEGFR-2 kinase and inducing cell cycle arrest and apoptosis.

Mohamed TK, Batran RZ, Elseginy SA, Ali MM, Mahmoud AE.

Bioorg Chem. 2019 Jan 3;85:253-273. doi: 10.1016/j.bioorg.2018.12.040. [Epub ahead of print]

PMID:
30641320
2.

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Gaieb Z, Parks CD, Chiu M, Yang H, Shao C, Walters WP, Lambert MH, Nevins N, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK.

J Comput Aided Mol Des. 2019 Jan 10. doi: 10.1007/s10822-018-0180-4. [Epub ahead of print]

PMID:
30632055
3.

CavVis - A field-of-view geometric algorithm for protein cavity detection.

Simoes T, Gomes A.

J Chem Inf Model. 2019 Jan 10. doi: 10.1021/acs.jcim.8b00572. [Epub ahead of print]

PMID:
30629446
4.
5.

Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays.

Kimuda MP, Laming D, Hoppe HC, Tastan Bishop Ö.

Molecules. 2019 Jan 1;24(1). pii: E142. doi: 10.3390/molecules24010142.

6.

Phytochemicals as uropathognic Escherichia coli FimH antagonist: In vitro and in silico approach.

Jaiswal SK, Sharma NK, Krishnan S, Kumar A, Prakash O, Kumar P, Kumar A, Bharti SK.

Curr Mol Med. 2019 Jan 3. doi: 10.2174/1566524019666190104104507. [Epub ahead of print]

PMID:
30608041
7.

Structural Insights into Ligand-Binding Pocket Formation in Nurr1 by Molecular Dynamics Simulations.

Windshügel B.

J Biomol Struct Dyn. 2018 Dec 24:1-21. doi: 10.1080/07391102.2018.1559099. [Epub ahead of print]

PMID:
30582418
8.

NAOMInext - Synthetically feasible fragment growing in a structure-based design context.

Sommer K, Flachsenberg F, Rarey M.

Eur J Med Chem. 2019 Feb 1;163:747-762. doi: 10.1016/j.ejmech.2018.11.075. Epub 2018 Dec 6.

PMID:
30576905
9.

Towards further understanding the structural requirements of combretastatin-like chalcones as inhibitors of microtubule polymerization.

Dhingra N, Kar A, Sharma R.

Curr Comput Aided Drug Des. 2018 Dec 20. doi: 10.2174/1573409915666181221114107. [Epub ahead of print]

PMID:
30574854
10.

Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations.

Liu YY, Feng XY, Jia WQ, Jing Z, Xu WR, Cheng XC.

Comput Biol Chem. 2018 Dec 7;78:190-204. doi: 10.1016/j.compbiolchem.2018.12.002. [Epub ahead of print]

PMID:
30557817
11.

Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening.

Tai HK, Jusoh SA, Siu SWI.

J Cheminform. 2018 Dec 14;10(1):62. doi: 10.1186/s13321-018-0320-9.

12.

Solvents to Fragments to Drugs: MD Applications in Drug Design.

Defelipe LA, Arcon JP, Modenutti CP, Marti MA, Turjanski AG, Barril X.

Molecules. 2018 Dec 11;23(12). pii: E3269. doi: 10.3390/molecules23123269. Review.

13.

Implications of protein conformations to modifying novel inhibitor Oseltamivir for 2009 H1N1 influenza A virus by simulation and docking studies.

Singh S, Malhotra AG, Jha M, Pandey KM.

Virusdisease. 2018 Dec;29(4):461-467. doi: 10.1007/s13337-018-0480-2. Epub 2018 Sep 1.

PMID:
30539048
14.

A Multi-step Virtual Screening Protocol for the Identification of Novel Non-acidic Microsomal Prostaglandin E2 Synthase-1 (mPGES-1) Inhibitors.

Shekfeh S, Çalışkan B, Fischer K, Yalçın T, Garscha U, Werz O, Banoglu E.

ChemMedChem. 2018 Dec 11. doi: 10.1002/cmdc.201800701. [Epub ahead of print]

PMID:
30537167
15.

Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach.

Araki M, Iwata H, Ma B, Fujita A, Terayama K, Sagae Y, Ono F, Tsuda K, Kamiya N, Okuno Y.

J Comput Chem. 2018 Dec 15;39(32):2679-2689. doi: 10.1002/jcc.25715.

PMID:
30515903
16.

Converging a Knowledge-Based Scoring Function: DrugScore2018.

Dittrich J, Schmidt D, Pfleger C, Gohlke H.

J Chem Inf Model. 2018 Dec 4. doi: 10.1021/acs.jcim.8b00582. [Epub ahead of print]

PMID:
30513206
17.

Do environmentally induced DNA variations mediate adaptation in Aspergillus flavus exposed to chromium stress in tannery sludge?

Jaiswar A, Varshney D, Adholeya A, Prasad P.

BMC Genomics. 2018 Dec 4;19(1):868. doi: 10.1186/s12864-018-5244-2.

18.

Discovery of selective inhibitors for cyclic AMP response element-binding protein: a combined ligand and structure-based resources pipeline.

Muneer I, Ul Qamar MT, Tusleem K, Abdul Rauf S, Hussain HMJ, Siddiqi AR.

Anticancer Drugs. 2018 Nov 29. doi: 10.1097/CAD.0000000000000727. [Epub ahead of print]

PMID:
30499778
19.

Comparative Assessment of Scoring Functions: The CASF-2016 Update.

Su M, Yang Q, Du Y, Feng G, Liu Z, Li Y, Wang R.

J Chem Inf Model. 2018 Nov 27. doi: 10.1021/acs.jcim.8b00545. [Epub ahead of print]

PMID:
30481020
20.

In silico hit optimization towards AKT inhibition: Fragment-based approach, molecular docking and molecular dynamics study.

Eduardo Sanabria-Chanaga E, Betancourt-Conde I, Hernández-Campos A, Téllez-Valencia A, Castillo R.

J Biomol Struct Dyn. 2018 Nov 26:1-35. doi: 10.1080/07391102.2018.1546618. [Epub ahead of print]

PMID:
30477412

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