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Sedat Karabulut , Hilmi Namli , Jerzy Leszczynski : Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. J. Comput. Aided Mol. Des. 27 (8 ) : 681-688 (2013 )export record
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journals/jcamd/KaramanGDSHAMB13 share record
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Rafik Karaman , Hiba Ghareeb , Khuloud Kamal Dajani , Laura Scrano , Hussein Hallak , Saleh Abu-Lafi , Gennaro Mecca , Sabino A. Bufo : Design, synthesis and in vitro kinetic study of tranexamic acid prodrugs for the treatment of bleeding conditions. J. Comput. Aided Mol. Des. 27 (7 ) : 615-635 (2013 )share record
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Peter W. Kenny , Carlos A. Montanari : Inflation of correlation in the pursuit of drug-likeness. J. Comput. Aided Mol. Des. 27 (1 ) : 1-13 (2013 )share record
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Peter W. Kenny , Carlos A. Montanari , Igor M. Prokopczyk : ClogPalk: a method for predicting alkane/water partition coefficient. J. Comput. Aided Mol. Des. 27 (5 ) : 389-402 (2013 )export record
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Peter W. Kenny , Carlos A. Montanari , Igor M. Prokopczyk , Fernanda A. Sala , Geraldo Rodrigues Sartori : Automated molecule editing in molecular design. J. Comput. Aided Mol. Des. 27 (8 ) : 655-664 (2013 )share record
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Meekyum Olivia Kim , Sara E. Nichols , Yi Wang , James Andrew McCammon : Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC. J. Comput. Aided Mol. Des. 27 (3 ) : 235-246 (2013 )export record
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Pavel V. Klimovich , David L. Mobley : Erratum to: Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations. J. Comput. Aided Mol. Des. 27 (1 ) : 105 (2013 )export record
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Shuai Liu , Yujie Wu , Teng Lin , Robert Abel , Jonathan P. Redmann , Christopher M. Summa , Vivian R. Jaber , Nathan M. Lim , David L. Mobley : Lead optimization mapper: automating free energy calculations for lead optimization. J. Comput. Aided Mol. Des. 27 (9 ) : 755-770 (2013 )export record
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Dmitry Lupyan , Yuriy A. Abramov , Woody Sherman : Erratum to: Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation. J. Comput. Aided Mol. Des. 27 (3 ) : 293 (2013 )share record
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Kamil Malác , Ivan Barvík : Substrate recognition by norovirus polymerase: microsecond molecular dynamics study. J. Comput. Aided Mol. Des. 27 (4 ) : 373-388 (2013 )export record
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Marcus Malo , Ronnie Persson , Peder Svensson , Kristina Luthman , Lars Brive : Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor. J. Comput. Aided Mol. Des. 27 (3 ) : 277-291 (2013 )export record
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Garland R. Marshall : Limiting assumptions in molecular modeling: electrostatics. J. Comput. Aided Mol. Des. 27 (2 ) : 107-114 (2013 )export record
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journals/jcamd/MugumbateNRGMCG13 share record
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Grace Mugumbate , Ana S. Newton , Philip J. Rosenthal , Jiri Gut , Rui Moreira , Kelly Chibale , Rita C. Guedes : Novel anti-Plasmodial hits identified by virtual screening of the ZINC database. J. Comput. Aided Mol. Des. 27 (10 ) : 859-871 (2013 )export record
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journals/jcamd/MulrooneyLQYMAMAMMBCBDDTS13 share record
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Carol A. Mulrooney , David L. Lahr , Michael J. Quintin , Willmen Youngsaye , Dennis Moccia , Jacob K. Asiedu , Evan L. Mulligan , Lakshmi B. Akella , Lisa A. Marcaurelle , Philip Montgomery , Joshua A. Bittker , Paul A. Clemons , Steve Brudz , Sivaraman Dandapani , Jeremy R. Duvall , Nicola J. Tolliday , Andrea de Souza : An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries. J. Comput. Aided Mol. Des. 27 (5 ) : 455-468 (2013 )share record
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Tony Ngo , Timothy J. Nicholas , Junli Chen , Angela M. Finch , Renate Griffith : 5-HT1A receptor pharmacophores to screen for off-target activity of α1-adrenoceptor antagonists. J. Comput. Aided Mol. Des. 27 (4 ) : 305-319 (2013 )share record
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Shahul H. Nilar , Ngai Ling Ma , Thomas H. Keller : The importance of molecular complexity in the design of screening libraries. J. Comput. Aided Mol. Des. 27 (9 ) : 783-792 (2013 )export record
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journals/jcamd/OlabyAHCVB13 share record
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Reem Al Olaby , Hassan M. Azzazy , Rodney Harris , Brett Chromy , Jost Vielmetter , Rod Balhorn : Identification of ligands that target the HCV-E2 binding site on CD81. J. Comput. Aided Mol. Des. 27 (4 ) : 337-346 (2013 )export record
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journals/jcamd/Palacios-BejaranoGRG13 share record
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Bernardo Palacios-Bejarano , Gonzalo Cerruela García , Irene Luque Ruiz , Miguel Ángel Gómez-Nieto : QSAR model based on weighted MCS trees approach for the representation of molecule data sets. J. Comput. Aided Mol. Des. 27 (2 ) : 185-201 (2013 )export record
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journals/jcamd/PangCLJZRAZ13 share record
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Chunli Pang , Tianguang Cao , Junwei Li , Mengwen Jia , Suhua Zhang , Shuxi Ren , Hailong An , Yong Zhan : Combining fragment homology modeling with molecular dynamics aims at prediction of Ca2+ binding sites in CaBPs. J. Comput. Aided Mol. Des. 27 (8 ) : 697-705 (2013 )export record
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Andrej Perdih , Gerhard Wolber , Tomaz Solmajer : Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase. J. Comput. Aided Mol. Des. 27 (8 ) : 723-738 (2013 )export record
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Bianca Pérez , Sandra Antunes , Lídia M. Gonçalves , Ana Domingos , José R. B. Gomes , Paula Gomes , Cátia Teixeira : Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies. J. Comput. Aided Mol. Des. 27 (9 ) : 823-835 (2013 )export record
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Pavel G. Polishchuk , Timur I. Madzhidov , Alexandre Varnek : Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. 27 (8 ) : 675-679 (2013 )export record
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journals/jcamd/PrajapatiSPKBBS13 share record
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Rameshwar Prajapati , Udghosh Singh , Abhijeet Patil , Kailas S. Khomane , Pravin Bagul , Arvind K. Bansal , Abhay T. Sangamwar : In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies. J. Comput. Aided Mol. Des. 27 (4 ) : 347-363 (2013 )export record
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Villu Ruusmann , Uko Maran : From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. J. Comput. Aided Mol. Des. 27 (7 ) : 583-603 (2013 )share record
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Nabanita Saikia , Ramesh C. Deka : Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide. J. Comput. Aided Mol. Des. 27 (9 ) : 807-821 (2013 )export record
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Nabanita Saikia , Sanchaita Rajkhowa , Ramesh C. Deka : Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein. J. Comput. Aided Mol. Des. 27 (3 ) : 257-276 (2013 )export record
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Elena Salmina , Maria A. Grishina , Vladimir Potemkin : An approximation of the Cioslowski-Mixon bond order indexes using the AlteQ approach. J. Comput. Aided Mol. Des. 27 (9 ) : 793-805 (2013 )export record
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G. Madhavi Sastry , Matvey Adzhigirey , Tyler Day , Ramakrishna Annabhimoju , Woody Sherman : Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J. Comput. Aided Mol. Des. 27 (3 ) : 221-234 (2013 )export record
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Nadine Schneider , Gudrun Lange , Sally A. Hindle , Robert Klein , Matthias Rarey : A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J. Comput. Aided Mol. Des. 27 (1 ) : 15-29 (2013 )export record
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Wen Tan , Hu Mei , Li Chao , Tengfei Liu , Xianchao Pan , Mao Shu , Li Yang : Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors. J. Comput. Aided Mol. Des. 27 (12 ) : 1067-1073 (2013 )