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Publication search results
found 78 matches
- 2009
- Md. Afroz Alam, Pradeep Kumar Naik:
Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analogues. J. Comput. Aided Mol. Des. 23(4): 209-225 (2009) - Sage Arbor, Garland R. Marshall:
A virtual library of constrained cyclic tetrapeptides that mimics all four side-chain orientations for over half the reverse turns in the protein data bank. J. Comput. Aided Mol. Des. 23(2): 87-95 (2009) - Shereena M. Arif, John D. Holliday, Peter Willett:
Analysis and use of fragment-occurrence data in similarity-based virtual screening. J. Comput. Aided Mol. Des. 23(9): 655-668 (2009) - Deepak Bandyopadhyay, Jun Huan, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha:
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development. J. Comput. Aided Mol. Des. 23(11): 773-784 (2009) - Deepak Bandyopadhyay, Jun Huan, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha:
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications. J. Comput. Aided Mol. Des. 23(11): 785-797 (2009) - Alexander S. Bayden, Micaela Fornabaio, J. Neel Scarsdale, Glen E. Kellogg:
Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT. J. Comput. Aided Mol. Des. 23(9): 621-632 (2009) - Niklas Blomberg, David A. Cosgrove, Peter W. Kenny, Karin Kolmodin:
Design of compound libraries for fragment screening. J. Comput. Aided Mol. Des. 23(8): 513-525 (2009) - Anna L. Bowman, Alexandros Makriyannis:
Refined homology model of monoacylglycerol lipase: toward a selective inhibitor. J. Comput. Aided Mol. Des. 23(11): 799-806 (2009) - Gonçalo V. S. M. Carrera, Sunil Gupta, João Aires-de-Sousa:
Machine learning of chemical reactivity from databases of organic reactions. J. Comput. Aided Mol. Des. 23(7): 419-429 (2009) - Quan Chen, Wei Cui, Mingjuan Ji:
Studies of chirality effect of 4-(phenylamino)-pyrrolo[2, 1-f][1, 2, 4]triazine on p38alpha by molecular dynamics simulations and free energy calculations. J. Comput. Aided Mol. Des. 23(10): 737-745 (2009) - I-Jen Chen, Roderick E. Hubbard:
Lessons for fragment library design: analysis of output from multiple screening campaigns. J. Comput. Aided Mol. Des. 23(8): 603-620 (2009) - Giovanni Cincilla, David Vidal, Miquel Pons:
An improved scoring function for suboptimal polar ligand complexes. J. Comput. Aided Mol. Des. 23(3): 143-152 (2009) - Robert D. Clark, Edmond J. Abrahamian:
Using a staged multi-objective optimization approach to find selective pharmacophore models. J. Comput. Aided Mol. Des. 23(11): 765-771 (2009) - Stefano Costanzi, Irina G. Tikhonova, T. Kendall Harden, Kenneth A. Jacobson:
Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands. J. Comput. Aided Mol. Des. 23(11): 747-754 (2009) - Roberto Esposito, Giuseppe Ermondi, Giulia Caron:
OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes. J. Comput. Aided Mol. Des. 23(9): 669-675 (2009) - Susanne Eyrisch, Volkhard Helms:
What induces pocket openings on protein surface patches involved in protein-protein interactions? J. Comput. Aided Mol. Des. 23(2): 73-86 (2009) - Luca A. Fenu, Ard Teisman, Stefan S. De Buck, Vikash K. Sinha, Ron A. H. J. Gilissen, Marjoleen J. M. A. Nijsen, Claire E. Mackie, Wendy E. Sanderson:
Cardio-vascular safety beyond hERG: in silico modelling of a guinea pig right atrium assay. J. Comput. Aided Mol. Des. 23(12): 883-895 (2009) - Jun Gao, Zhijun Li:
Conserved network properties of helical membrane protein structures and its implication for improving membrane protein homology modeling at the twilight zone. J. Comput. Aided Mol. Des. 23(11): 755-763 (2009) - Rubén Gil-Redondo, Jorge Estrada, Antonio Morreale, Fernando Herranz, Javier Sancho, Angel R. Ortiz:
VSDMIP: virtual screening data management on an integrated platform. J. Comput. Aided Mol. Des. 23(3): 171-184 (2009) - Rafael Gozalbes, Silvia Mosulén, Rodrigo J. Carbajo, Antonio Pineda-Lucena:
Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors. J. Comput. Aided Mol. Des. 23(8): 555-569 (2009) - Mainak Guharoy, Pinak Chakrabarti:
Empirical estimation of the energetic contribution of individual interface residues in structures of protein-protein complexes. J. Comput. Aided Mol. Des. 23(9): 645-654 (2009) - Anvita Gupta, Arun Kumar Gupta, Kothandaraman Seshadri:
Structural models in the assessment of protein druggability based on HTS data. J. Comput. Aided Mol. Des. 23(8): 583-592 (2009) - Salih Jabour, Mazen Y. Hamed:
Binding of the Zn2+ ion to ferric uptake regulation protein from E. coli and the competition with Fe2+ binding: a molecular modeling study of the effect on DNA binding and conformational changes of Fur. J. Comput. Aided Mol. Des. 23(4): 199-208 (2009) - Ajay N. Jain:
Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation. J. Comput. Aided Mol. Des. 23(6): 355-374 (2009) - Diane Joseph-McCarthy:
Challenges of fragment screening. J. Comput. Aided Mol. Des. 23(8): 449-451 (2009) - Ling Kang, Honglin Li, Hualiang Jiang, Xicheng Wang:
An improved adaptive genetic algorithm for protein-ligand docking. J. Comput. Aided Mol. Des. 23(1): 1-12 (2009) - Kirandeep Kaur, Tanaji T. Talele:
Structure-based CoMFA and CoMSIA study of indolinone inhibitors of PDK1. J. Comput. Aided Mol. Des. 23(1): 25-36 (2009) - Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-McCarthy:
Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide. J. Comput. Aided Mol. Des. 23(8): 527-539 (2009) - Bernhard Knapp, Ulrich Omasits, Sophie Frantal, Wolfgang Schreiner:
A critical cross-validation of high throughput structural binding prediction methods for pMHC. J. Comput. Aided Mol. Des. 23(5): 301-307 (2009) - Jacob Kongsted, Ulf Ryde:
An improved method to predict the entropy term with the MM/PBSA approach. J. Comput. Aided Mol. Des. 23(2): 63-71 (2009)
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