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Items: 1 to 20 of 105

2.

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. 2019 Feb;78:190-204. doi: 10.1016/j.compbiolchem.2018.12.002. Epub 2018 Dec 7.

PMID:
30557817
3.

New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy.

Gentile F, Tuszynski JA, Barakat KH.

J Mol Graph Model. 2016 Apr;65:71-82. doi: 10.1016/j.jmgm.2016.02.010. Epub 2016 Feb 26.

PMID:
26939044
4.

Computer-aided drug design and virtual screening of targeted combinatorial libraries of mixed-ligand transition metal complexes of 2-butanone thiosemicarbazone.

Khan T, Ahmad R, Azad I, Raza S, Joshi S, Khan AR.

Comput Biol Chem. 2018 Aug;75:178-195. doi: 10.1016/j.compbiolchem.2018.05.008. Epub 2018 May 8.

PMID:
29883916
5.

Dynamics of hERG closure allow novel insights into hERG blocking by small molecules.

Schmidtke P, Ciantar M, Theret I, Ducrot P.

J Chem Inf Model. 2014 Aug 25;54(8):2320-33. doi: 10.1021/ci5001373. Epub 2014 Jul 18.

PMID:
25000969
6.
7.

A small molecule inhibitor of monoubiquitinated Proliferating Cell Nuclear Antigen (PCNA) inhibits repair of interstrand DNA cross-link, enhances DNA double strand break, and sensitizes cancer cells to cisplatin.

Inoue A, Kikuchi S, Hishiki A, Shao Y, Heath R, Evison BJ, Actis M, Canman CE, Hashimoto H, Fujii N.

J Biol Chem. 2014 Mar 7;289(10):7109-20. doi: 10.1074/jbc.M113.520429. Epub 2014 Jan 28.

8.

DNA Repair Gene Expression Adjusted by the PCNA Metagene Predicts Survival in Multiple Cancers.

Peterson LE, Kovyrshina T.

Cancers (Basel). 2019 Apr 8;11(4). pii: E501. doi: 10.3390/cancers11040501.

10.
11.

A systematic methodology for large scale compound screening: A case study on the discovery of novel S1PL inhibitors.

Deniz U, Ozkirimli E, Ulgen KO.

J Mol Graph Model. 2016 Jan;63:110-24. doi: 10.1016/j.jmgm.2015.11.004. Epub 2015 Nov 12.

PMID:
26724452
12.

Structural insights on identification of potential lead compounds targeting WbpP in Vibrio vulnificus through structure-based approaches.

Sasikala D, Jeyakanthan J, Srinivasan P.

J Recept Signal Transduct Res. 2016 Oct;36(5):515-30. doi: 10.3109/10799893.2015.1132237. Epub 2016 Jan 21.

PMID:
26795501
13.

Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.

Cleves AE, Jain AN.

J Comput Aided Mol Des. 2015 Jun;29(6):485-509. doi: 10.1007/s10822-015-9846-3. Epub 2015 May 5.

14.

Molecular Modeling and Dynamics Simulation Analysis of KATNAL1 for Identification of Novel Inhibitor of Sperm Maturation.

Sarma K, Roychoudhury S, Bora SS, Dehury B, Parida P, Das S, Das R, Dohutia C, Nath S, Deb B, Modi MK.

Comb Chem High Throughput Screen. 2017;20(1):82-92. doi: 10.2174/1386207320666170116120104.

PMID:
28093975
15.

Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations.

Katari SK, Natarajan P, Swargam S, Kanipakam H, Pasala C, Umamaheswari A.

J Recept Signal Transduct Res. 2016 Dec;36(6):558-571. Epub 2016 Feb 24.

PMID:
26906522
16.

Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies.

Ekhteiari Salmas R, Unlu A, Bektaş M, Yurtsever M, Mestanoglu M, Durdagi S.

J Biomol Struct Dyn. 2017 Jul;35(9):1899-1915. doi: 10.1080/07391102.2016.1199328. Epub 2016 Jul 17.

PMID:
27315035
17.
18.

Identification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs.

Moonsamy S, Bhakat S, Ramesh M, Soliman ME.

Cell Biochem Biophys. 2017 Mar;75(1):49-64. doi: 10.1007/s12013-016-0774-1. Epub 2016 Dec 16.

PMID:
27981421
19.

New approaches for computing ligand-receptor binding kinetics.

Bruce NJ, Ganotra GK, Kokh DB, Sadiq SK, Wade RC.

Curr Opin Struct Biol. 2018 Apr;49:1-10. doi: 10.1016/j.sbi.2017.10.001. Epub 2017 Nov 11. Review.

PMID:
29132080
20.

Virtual Screening of Novel Glucosamine-6-Phosphate Synthase Inhibitors.

Lather A, Sharma S, Khatkar A.

Comb Chem High Throughput Screen. 2018;21(3):182-193. doi: 10.2174/1386207321666180330114457.

PMID:
29600755

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