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Works matching IS 0920654X AND DT 2013 AND VI 27 AND IP 9

Results: 6

1

Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 807, doi. 10.1007/s10822-013-9681-3

By:

Saikia, Nabanita;
Deka, Ramesh

Publication type:

Article

2

Lead optimization mapper: automating free energy calculations for lead optimization.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 755, doi. 10.1007/s10822-013-9678-y

By:

Liu, Shuai;
Wu, Yujie;
Lin, Teng;
Abel, Robert;
Redmann, Jonathan;
Summa, Christopher;
Jaber, Vivian;
Lim, Nathan;
Mobley, David

Publication type:

Article

3

ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 771, doi. 10.1007/s10822-013-9679-x

By:

Debe, Derek;
Mamidipaka, Ravindra;
Gregg, Robert;
Metz, James;
Gupta, Rishi;
Muchmore, Steven

Publication type:

Article

4

The importance of molecular complexity in the design of screening libraries.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 783, doi. 10.1007/s10822-013-9683-1

By:

Nilar, Shahul;
Ma, Ngai;
Keller, Thomas

Publication type:

Article

5

Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 823, doi. 10.1007/s10822-013-9682-2

By:

Pérez, Bianca;
Antunes, Sandra;
Gonçalves, Lídia;
Domingos, Ana;
Gomes, José;
Gomes, Paula;
Teixeira, Cátia

Publication type:

Article

6

An approximation of the Cioslowski-Mixon bond order indexes using the AlteQ approach.

Published in:

Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 9, p. 793, doi. 10.1007/s10822-013-9677-z

By:

Salmina, Elena;
Grishina, Maria;
Potemkin, Vladimir

Publication type:

Article