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Results: 1 to 20 of 37

Cited In for PubMed (Select 20158188)


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.


EpiDBase: a manually curated database for small molecule modulators of epigenetic landscape.

Loharch S, Bhutani I, Jain K, Gupta P, Sahoo DK, Parkesh R.

Database (Oxford). 2015 Mar 16;2015. pii: bav013. doi: 10.1093/database/bav013. Print 2015.


Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints.

Awale M, Jin X, Reymond JL.

J Cheminform. 2015 Feb 10;7:3. doi: 10.1186/s13321-014-0051-5. eCollection 2015.


Insights into the mechanism of inhibition of CXCR4: identification of Piperidinylethanamine analogs as anti-HIV-1 inhibitors.

Das D, Maeda K, Hayashi Y, Gavande N, Desai DV, Chang SB, Ghosh AK, Mitsuya H.

Antimicrob Agents Chemother. 2015 Apr;59(4):1895-904. doi: 10.1128/AAC.04654-14. Epub 2015 Jan 12.


POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics.

Durrant JD, Votapka L, Sørensen J, Amaro RE.

J Chem Theory Comput. 2014 Nov 11;10(11):5047-5056. Epub 2014 Sep 29.


Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.

Hoeger B, Diether M, Ballester PJ, Köhn M.

Eur J Med Chem. 2014 Dec 17;88:89-100. doi: 10.1016/j.ejmech.2014.08.060. Epub 2014 Aug 20.


Shape-based virtual screening with volumetric aligned molecular shapes.

Koes DR, Camacho CJ.

J Comput Chem. 2014 Sep 30;35(25):1824-34. doi: 10.1002/jcc.23690. Epub 2014 Jul 22.


Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space.

Zhao T, Zhang Q, Long H, Xu L.

PLoS One. 2014 Jul 17;9(7):e102043. doi: 10.1371/journal.pone.0102043. eCollection 2014.


Expanding the fragrance chemical space for virtual screening.

Ruddigkeit L, Awale M, Reymond JL.

J Cheminform. 2014 May 22;6:27. doi: 10.1186/1758-2946-6-27. eCollection 2014.


Structure-activity relationship studies of indole-based compounds as small molecule HIV-1 fusion inhibitors targeting glycoprotein 41.

Zhou G, Sofiyev V, Kaur H, Snyder BA, Mankowski MK, Hogan PA, Ptak RG, Gochin M.

J Med Chem. 2014 Jun 26;57(12):5270-81. doi: 10.1021/jm500344y. Epub 2014 Jun 6.


Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.

Yin X, Scalia A, Leroy L, Cuttitta CM, Polizzo GM, Ericson DL, Roessler CG, Campos O, Ma MY, Agarwal R, Jackimowicz R, Allaire M, Orville AM, Sweet RM, Soares AS.

Acta Crystallogr D Biol Crystallogr. 2014 May;70(Pt 5):1177-89. doi: 10.1107/S1399004713034603. Epub 2014 Apr 30.


A multi-fingerprint browser for the ZINC database.

Awale M, Reymond JL.

Nucleic Acids Res. 2014 Jul;42(Web Server issue):W234-9. doi: 10.1093/nar/gku379. Epub 2014 Apr 29.


Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs.

McGaughey G, Bayly CI, Cox CD, Schreier JD, Breslin MJ, Bogusky M, Pitzenberger S, Ball R, Coleman PJ.

J Comput Aided Mol Des. 2014 Jan;28(1):5-12. doi: 10.1007/s10822-014-9710-x. Epub 2014 Feb 1.


SCISSORS: practical considerations.

Kearnes SM, Haque IS, Pande VS.

J Chem Inf Model. 2014 Jan 27;54(1):5-15. doi: 10.1021/ci400264f. Epub 2013 Dec 16.


SMMRNA: a database of small molecule modulators of RNA.

Mehta A, Sonam S, Gouri I, Loharch S, Sharma DK, Parkesh R.

Nucleic Acids Res. 2014 Jan;42(Database issue):D132-41. doi: 10.1093/nar/gkt976. Epub 2013 Oct 24.


CREDO: a structural interactomics database for drug discovery.

Schreyer AM, Blundell TL.

Database (Oxford). 2013 Jul 18;2013:bat049. doi: 10.1093/database/bat049. Print 2013.


CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series.

Damm-Ganamet KL, Smith RD, Dunbar JB Jr, Stuckey JA, Carlson HA.

J Chem Inf Model. 2013 Aug 26;53(8):1853-70. doi: 10.1021/ci400025f. Epub 2013 May 10.


Identification and synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAF(V600E) inhibitors.

Xie Y, Chen X, Qin J, Kong X, Ye F, Jiang Y, Liu H, Jiang H, Marmorstein R, Luo C.

Bioorg Med Chem Lett. 2013 Apr 15;23(8):2306-12. doi: 10.1016/j.bmcl.2013.02.072. Epub 2013 Feb 26.


Discovery of novel Trypanosoma brucei phosphodiesterase B1 inhibitors by virtual screening against the unliganded TbrPDEB1 crystal structure.

Jansen C, Wang H, Kooistra AJ, de Graaf C, Orrling KM, Tenor H, Seebeck T, Bailey D, de Esch IJ, Ke H, Leurs R.

J Med Chem. 2013 Mar 14;56(5):2087-96. doi: 10.1021/jm3017877. Epub 2013 Mar 1.


USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.

Schreyer AM, Blundell T.

J Cheminform. 2012 Nov 6;4(1):27. doi: 10.1186/1758-2946-4-27.

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