![](https://dblp1.uni-trier.de/img/logo.ua.320x120.png)
![](https://dblp1.uni-trier.de/img/dropdown.dark.16x16.png)
![](https://dblp1.uni-trier.de/img/peace.dark.16x16.png)
Остановите войну!
for scientists:
![search dblp search dblp](https://dblp1.uni-trier.de/img/search.dark.16x16.png)
![search dblp](https://dblp1.uni-trier.de/img/search.dark.16x16.png)
default search action
Journal of Computer-Aided Molecular Design, Volume 19
Volume 19, Number 1, January 2005
- Philip S. Hammond, Yudong Wu, Rebecca Harris, Todd J. Minehardt, Roberto Car, Jeffrey D. Schmitt:
Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. 1-15 - Hwangseo Park, Sangyoub Lee:
Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors. 17-31 - Huanxiang Liu
, Rongjing Hu, Ruisheng Zhang
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine. 33-46 - Sergey Nikitin, Natalia Zaitseva, Olga Demina, Vera Solovieva
, Evgeny Mazin, Sergey Mikhalev, Maxim Smolov, Anatoliy Rubinov, Peter Vlasov, Dmitry Lepikhin, Denis Khachko
, Valery Fokin, Cary Queen, Viktor Zosimov:
A very large diversity space of synthetically accessible compounds for use with drug design programs. 47-63
Volume 19, Number 2, February 2005
- Deliang L. Chen, Glen E. Kellogg
:
A computational tool to optimize ligand selectivity between two similar biomacromolecular targets. 69-82 - Carlos H. Tomich P. Silva
, Ivone Carvalho
, C. A. Taft:
Homology modeling and molecular interaction field studies of α-glucosidases as a guide to structure-based design of novel proposed anti-HIV inhibitors. 83-92 - Philip Prathipati
, Anil K. Saxena:
Characterization of β3-adrenergic receptor: determination of pharmacophore and 3D QSAR model for β3 adrenergic receptor agonism. 93-110 - Karen A. Rossi, Jay A. Markwalder, Steven P. Seitz, Chong-Hwan Chang, Sarah Cox, Michael D. Boisclair, Leonardo Brizuela, Stephen L. Brenner, Pieter F. W. Stouten
:
Understanding and modulating cyclin-dependent kinase inhibitor specificity: molecular modeling and biochemical evaluation of pyrazolopyrimidinones as CDK2/cyclin A and CDK4/cyclin D1 inhibitors. 111-122 - Adam Jarmula
, Piotr Cieplak, William R. Montfort:
5, 10-Methylene-5, 6, 7, 8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies. 123-136
Volume 19, Number 3, March 2005
- Yong-Hua Wang, Yan Li, Sheng-Li Yang, Ling Yang
:
An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network. 137-147 - Bernd Rupp
, Stephan Raub, Christel M. Marian
, Hans-Dieter Höltje:
Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole. 149-163 - Hernán Alonso, Malcolm B. Gillies
, Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready:
Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase. 165-187 - Jan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox
:
A support vector machine approach to classify human cytochrome P450 3A4 inhibitors. 189-201 - Irini A. Doytchinova
, Valerie Walshe, Persephone Borrow
, Darren R. Flower:
Towards the chemometric dissection of peptide - HLA-A*0201 binding affinity: comparison of local and global QSAR models. 203-212
Volume 19, Number 4, April 2005
- Dakshanamurthy Sivanesan, Rajendram V. Rajnarayanan, Jason Doherty, Nagarajan Pattabiraman:
In-silico Screening using Flexible Ligand Binding Pockets: A Molecular Dynamics-based Approach. 213-228 - José L. Medina-Franco
, Alexander Golbraikh, Scott Oloff, Rafael Castillo, Alexander Tropsha:
Quantitative Structure-activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using the k Nearest Neighbor Method and QSAR-based Database Mining. 229-242 - Haifeng Chen, Bo Tao Fan, Chenyang Zhao, Lan Xie, Chun-Hong Zhao, Ting Zhou, Kuo-Hsiung Lee, Graham Allaway:
Computational Studies and Drug Design for HIV-1 Reverse Transcriptase Inhibitors of 3′, 4′-di-O-(S)-camphanoyl-(+)-cis-Khellactone (DCK) Analogs. 243-258 - Guido Angelini
, Giorgio Cerichelli
, Simona Cerritelli, Marco Pierini
, Gabriella Siani, Claudio Villani
:
An Effective Simulation of Aqueous Micellar Aggregates by Computational Models. 259-269 - Eszter Hazai, Zsolt Bikádi, Miklós Simonyi, David Kupfer:
Association of Cytochrome P450 Enzymes is a Determining Factor in their Catalytic Activity. 271-285
Volume 19, Number 5, May 2005
- Shantaram Kamath, John K. Buolamwini:
Asp746 to Glycine Change May have a Greater Influence than Cys751 to Serine Change in Accounting for Ligand Selectivity between EGFR and HER-2 at the ATP Site. 287-291 - Milan Pahor:
Implementation of Smooth Continuous Camera Trajectories for Viewing PDB and VRML Objects. 293-299 - Jerome Wielens
, Ian T. Crosby, David K. Chalmers
:
A Three-dimensional Model of the Human Immunodeficiency Virus Type 1 Integration Complex. 301-317 - Tao Chen, Jie Yang, Yuelang Wang, Chenyang Zhan, Yuhui Zang, Junchuan Qin:
Design of Recombinant Stem Cell Factor-macrophage Colony Stimulating Factor Fusion Proteins and their Biological Activity In Vitro. 319-328 - Danilo Roccatano
, Gianluca Sbardella
, Massimiliano Aschi
, Gianfranco Amicosante
, Cecilia Bossa
, Alfredo Di Nola, Fernando Mazza:
Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics. 329-340 - Balázs Jójárt, Tamás A. Martinek, Árpád Márki:
The 3D Structure of the Binding Pocket of the Human Oxytocin Receptor for Benzoxazine Antagonists, Determined by Molecular Docking, Scoring Functions and 3D-QSAR Methods. 341-356
Volume 19, Number 6, June 2005
- Gemma K. Kinsella
, Isabel Rozas
, Graeme Watson
:
Modelling the Interaction of Catecholamines with the α1A Adrenoceptor Towards a Ligand-induced Receptor Structure. 357-367 - Yovani Marrero-Ponce
, Juan A. Castillo-Garit
:
3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification. 369-383 - Nelilma Correia Romeiro, Magaly G. Albuquerque
, Ricardo B. de Alencastro, Malini Ravi, Anton J. Hopfinger:
Construction of 4D-QSAR Models for Use in the Design of Novel p38-MAPK Inhibitors. 385-400 - Jordi Muñoz-Muriedas
, Samantha Perspicace, Nuria Bech, Salvatore Guccione
, Modesto Orozco
, F. Javier Luque
:
Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient. 401-419 - Claudia Machicado
, Jon López-Llano, Santiago Cuesta-López
, Marta Bueno
, Javier Sancho
:
Design of Ligand Binding to an Engineered Protein Cavity Using Virtual Screening and Thermal Up-shift Evaluation. 421-443 - Jeremy R. H. Tame:
Scoring Functions - the First 100 Years. 445-451 - Igor V. Tetko
, Johann Gasteiger, Roberto Todeschini
, Andrea Mauri, David J. Livingstone, Peter Ertl
, Vladimir A. Palyulin
, Eugene V. Radchenko
, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko:
Virtual Computational Chemistry Laboratory - Design and Description. 453-463
Volume 19, Number 7, July 2005
- Scot Mente, Franco Lombardo:
A recursive-partitioning model for blood-brain barrier permeation. 465-481 - Sukjoon Yoon, Andrew Smellie, David Hartsough, Anton V. Filikov:
Surrogate docking: structure-based virtual screening at high throughput speed. 483-497 - Huanxiang Liu
, Xiaojun Yao, Ruisheng Zhang
, Mancang Liu, Zhide Hu, Bo Tao Fan:
Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines. 499-508 - Chanin Nantasenamat
, Thanakorn Naenna, Chartchalerm Isarankura-Na-Ayudhya
, Virapong Prachayasittikul:
Quantitative prediction of imprinting factor of molecularly imprinted polymers by artificial neural network. 509-524 - Laurence Leherte
, Nathalie Meurice, Daniel P. Vercauteren:
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. 525-549
Volume 19, Number 8, August 2005
- Tran Trung Tran, Jim McKie, Wim Meutermans, Gregory T. Bourne, Peter R. Andrews, Mark L. Smythe
:
Topological side-chain classification of β-turns: Ideal motifs for peptidomimetic development. 551-566 - Jianzhong Liu, Liu Yang, Yi Li, Dahua Pan, Anton J. Hopfinger:
Prediction of plasma protein binding of drugs using Kier-Hall valence connectivity indices and 4D-fingerprint molecular similarity analyses. 567-583 - Ignasi Belda, Sergio Madurga
, Xavier Llorà, Marc Martinell, Teresa Tarragó, Mireia G. Piqueras, Ernesto Nicolás
, Ernest Giralt
:
ENPDA: an evolutionary structure-based de novo peptide design algorithm. 585-601 - Dominik Gront
, Andrzej Kolinski
, Ulrich H. E. Hansmann
:
Protein structure prediction by tempering spatial constraints. 603-608 - Daniel J. Kuster, Garland R. Marshall
:
Validated ligand mapping of ACE active site. 609-615 - Catherine Koukoulitsa, George D. Geromichalos, Helen Skaltsa:
VolSurf analysis of pharmacokinetic properties for several antifungal sesquiterpene lactones isolated from Greek Centaurea sp. 617-623
Volume 19, Numbers 9-10, September 2005
- Cristian Bologa
, Tharun Kumar Allu, Marius Olah, Michael A. Kappler, Tudor I. Oprea
:
Descriptor collision and confusion: Toward the design of descriptors to mask chemical structures. 625-635 - Jean-Loup Faulon
, W. Michael Brown, Shawn Martin:
Reverse engineering chemical structures from molecular descriptors: how many solutions? 637-650 - Alexandru T. Balaban:
Can topological indices transmit information on properties but not on structures? 651-660 - Anthony Nicholls, J. Andrew Grant:
Molecular shape and electrostatics in the encoding of relevant chemical information. 661-686 - Dominik Kaiser, Barbara Zdrazil
, Gerhard F. Ecker
:
Similarity-based descriptors (SIBAR) - A tool for safe exchange of chemical information? 687-692 - Alexandre Varnek, Denis Fourches
, Frank Hoonakker, Vitaly P. Solov'ev
:
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures. 693-703 - Dmitry Filimonov
, Vladimir Poroikov
:
Why relevant chemical information cannot be exchanged without disclosing structures. 705-713 - Sergey V. Trepalin, Nikolay Osadchiy:
The centroidal algorithm in molecular similarity and diversity calculations on confidential datasets. 715-729 - Omoshile O. Clement, Osman F. Güner:
Possibilities for transfer of relevant data without revealing structural information. 731-738 - Alan F. Karr, Jun Feng, Xiaodong Lin, Ashish P. Sanil, S. Stanley Young, Jerome P. Reiter:
Secure analysis of distributed chemical databases without data integration. 739-747 - Igor V. Tetko
, Ruben Abagyan, Tudor I. Oprea
:
Surrogate data - a secure way to share corporate data. 749-764
Volume 19, Number 11, November 2005
- Christophe Chipot, Xavier Rozanska, Surjit B. Dixit:
Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein. 765-770 - Julio Caballero
, Miguel Garriga, Michael Fernández
:
Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors. 771-789 - Andreas Moll, Andreas Hildebrandt
, Hans-Peter Lenhof, Oliver Kohlbacher
:
BALLView: An object-oriented molecular visualization and modeling framework. 791-800 - Jianguo Wang, Zhengming Li, Ning Ma, Bao-Lei Wang, Lin Jiang, Siew Siew Pang, Yu-Ting Lee, Luke W. Guddat
, Ronald G. Duggleby:
Structure-activity relationships for a new family of sulfonylurea herbicides. 801-820 - John Cartmell, Steven J. Enoch, Damjan Krstajic, David E. Leahy:
Automated QSPR through Competitive Workflow. 821-833
Volume 19, Number 12, December 2005
- Zeljko Debeljak, Viktor Marohnic, Goran Srecnik, Marica Medic-Saric:
Novel approach to evolutionary neural network based descriptor selection and QSAR model development. 835-855 - J. Narashima Murthy, M. Nagaraju, G. Madhavi Sastry, A. Raghuram Rao, G. Narahari Sastry:
Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer. 857-870 - Wayne C. Guida, Andrew D. Hamilton, Justin W. Crotty, Saïd M. Sebti:
Protein farnesyltransferase: Flexible docking studies on inhibitors using computational modeling. 871-885 - Vojtech Spiwok
, Petra Lipovová, Tereza Skálová
, Eva Vondrácková, Jan Dohnálek, Jindrich Hasek
, Blanka Králová:
Modelling of carbohydrate-aromatic interactions: ab initio energetics and force field performance. 887-901
![](https://dblp1.uni-trier.de/img/cog.dark.24x24.png)
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.