default search action
Journal of Computer-Aided Molecular Design, Volume 22
Volume 22, Number 1, January 2008
- Prashant Suresh Kharkar
, Maarten E. A. Reith, Aloke K. Dutta
Three-dimensional quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors. 1-17 - Marcela Colombres, José Antonio Garate, Carlos F. Lagos
An eleven amino acid residue deletion expands the substrate specificity of acetyl xylan esterase II (AXE II) from Penicillium purpurogenum. 19-28 - Gary B. Fogel, Mars Cheung, Eric Pittman, David Hecht
Modeling the inhibition of quadruple mutant Plasmodium falciparum dihydrofolate reductase by pyrimethamine derivatives. 29-38 - Christopher I. Williams, Miklos Feher:
The effect of numerical error on the reproducibility of molecular geometry optimizations. 39-51 - Erik Nordling
Molecular dynamics studies of α-helix stability in fibril-forming peptides. 53-58
Volume 22, Number 2, February 2008
- Andreas Schüller
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. 59-68 - Nitin S. Sapre
Molecular docking studies on tetrahydroimidazo-[4, 5, 1-jk][1, 4]-benzodiazepinone (TIBO) derivatives as HIV-1 NNRT inhibitors. 69-80 - Arthur M. Doweyko:
QSAR: dead or alive? 81-89 - Jitender Verma, Vijay M. Khedkar, Arati Prabhu, Santosh A. Khedkar
A comprehensive analysis of the thermodynamic events involved in ligand-receptor binding using CoRIA and its variants. 91-104 - Christopher J. R. Illingworth, Kevin E. B. Parkes, Christopher R. Snell, Christopher A. Reynolds:
Quantitative measurement of protease ligand conformation. 105-109 - Christof Gerlach, Howard Broughton, Andrea Zaliani
FTree query construction for virtual screening: a statistical analysis. 111-118 - Yanhua Sun, Bin Shen, Zhonghua Lu
GridMol: a grid application for molecular modeling and visualization. 119-129
Volume 22, Numbers 3-4, March 2008
- Terry R. Stouch:
Editorial: Special Issue on "Evaluation of Computational Methods". 131 - Ajay N. Jain, Anthony Nicholls:
Recommendations for evaluation of computational methods. 133-139 - Robert D. Clark
Managing bias in ROC curves. 141-146 - Ann E. Cleves
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery. 147-159 - Istvan J. Enyedy, William J. Egan:
Can we use docking and scoring for hit-to-lead optimization? 161-168 - Andrew C. Good, Tudor I. Oprea
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection? 169-178 - Paul C. D. Hawkins
How to do an evaluation: pitfalls and traps. 179-190 - Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls:
How to do an evaluation: pitfalls and traps. 191-192 - John J. Irwin
Community benchmarks for virtual screening. 193-199 - Ajay N. Jain:
Bias, reporting, and sharing: computational evaluations of docking methods. 201-212 - Johannes Kirchmair
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? 213-228 - John W. Liebeschuetz:
Evaluating docking programs: keeping the playing field level. 229-238 - Anthony Nicholls:
What do we know and when do we know it? 239-255 - Robert P. Sheridan, Georgia B. McGaughey, Wendy D. Cornell:
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results. 257-265
Volume 22, Number 5, May 2008
- Terry R. Stouch:
Editorial: Contributions by Wendy Warr. 267 - Tuan A. Pham, Ajay N. Jain:
Customizing scoring functions for docking. 269-286 - Anna Maria Almerico
Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis. 287-297 - Chao-Bin Xue, Wan-Chun Luo, Qi Ding, Shou-Zhu Liu, Xing-Xiang Gao:
Quantitative structure-activity relationship studies of mushroom tyrosinase inhibitors. 299-309 - Giovanni Bottegoni
A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE). 311-325 - Wendy A. Warr:
RIP MDL information systems. Is this really the beginning of a new era? 327-331
Volume 22, Numbers 6-7, June 2008
- Robert D. Clark:
Preface to the special issue in memory of Phil Magee. 333 - Marvin Charton:
Philip S. Magee: a life in QSAR. 335-337 - Subhash C. Basak, Denise R. Mills, Douglas M. Hawkins:
Predicting allergic contact dermatitis: a hierarchical structure-activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors. 339-343 - Jianzhong Liu, Petra Kern, G. Frank Gerberick, Osvaldo Andrade Santos-Filho
Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors. 345-366 - Rajarshi Guha
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays. 367-384 - John H. Block, Douglas R. Henry:
Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information. 385-392 - Thomas C. Sparks, Gary D. Crouse, James E. Dripps, Peter Anzeveno, Jacek Martynow, Carl V. DeAmicis, James Gifford:
Neural network-based QSAR and insecticide discovery: spinetoram. 393-401 - Victor Kuzmin, Anatoly G. Artemenko
Hierarchical QSAR technology based on the Simplex representation of molecular structure. 403-421 - Isaac B. Bersuker:
QSAR without arbitrary descriptors: the electron-conformational method. 423-430 - Olga Obrezanova, Joelle M. R. Gola, Edmund J. Champness, Matthew D. Segall:
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility. 431-440 - David T. Stanton:
On the importance of topological descriptors in understanding structure-property relationships. 441-460 - George D. Purvis:
Size-intensive descriptors. 461-468 - Daniele Dell'Orco
Quantitative structure-activity relationship analysis of canonical inhibitors of serine proteases. 469-478 - Darryl Reid, Bashir Sadjad, Zsolt Zsoldos, Anikó Simon:
LASSO - ligand activity by surface similarity order: a new tool for ligand based virtual screening. 479-487 - Vladimir Potemkin
A new paradigm for pattern recognition of drugs. 489-505 - Robert D. Clark:
A ligand's-eye view of protein binding. 507-521
Volume 22, Number 8, August 2008
- Yovani Marrero-Ponce
Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds. 523-540 - Bernd Wendt, Richard D. Cramer:
Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis. 541-551 - Meng Cui, Mihaly Mezei, Roman Osman:
Modeling dimerizations of transmembrane proteins using Brownian dynamics simulations. 553-561 - Mary Hongying Cheng, Robert D. Coalson, Michael Cascio, Maria G. Kurnikova
Computational prediction of ion permeation characteristics in the glycine receptor modified by photo-sensitive compounds. 563-570 - Sung Jin Cho, Yaxiong Sun:
Visual exploration of structure-activity relationship using maximum common framework. 571-578 - Duangkamol Gleeson
A theoretical study of cis - trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure. 579-585 - Wendy A. Warr:
A grand vision for configurable science and minimizing the loss model. 587-591
Volume 22, Number 9, September 2008
- Jui-Hua Hsieh, Xiang S. Wang, Denise G. Teotico, Alexander Golbraikh, Alexander Tropsha:
Differentiation of AmpC beta-lactamase binders vs. decoys using classification k NN QSAR modeling and application of the QSAR classifier to virtual screening. 593-609 - P. Aparoy, R. N. Reddy, Lalitha Guruprasad, M. Rami Reddy, P. Reddanna:
Homology modeling of 5-lipoxygenase and hints for better inhibitor design. 611-619 - Shashidhar N. Rao, Paul C. Sanschagrin
Improving database enrichment through ensemble docking. 621-627 - Xinyuan Zhang
Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines. 629-645 - Preyesh Stephen, Ramachandran Vijayan
Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors. 647-660 - Fang Zheng, Chang-Guo Zhan:
Rational design of an enzyme mutant for anti-cocaine therapeutics. 661-671 - Yong Zhao, Michel F. Sanner:
Protein-ligand docking with multiple flexible side chains. 673-679 - Roman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark:
A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers. 681-691 - Rommie E. Amaro
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design. 693-705
Volume 22, Number 10, October 2008
- Wendy A. Warr:
Future structural genomics initiatives: an interview with Helen Berman, director of the Protein Data Bank. 707-710 - Beilei Lei, Juan Du, Shuyan Li, Huanxiang Liu
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors. 711-725 - Michael G. Lerner
Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design. 727-736 - Rajni Garg, Barun Bhhatarai
Possible allosteric interactions of monoindazole-substituted P2 cyclic urea analogues with wild-type and mutant HIV-1 protease. 737-745 - Victor Kuzmin, Eugene N. Muratov, Anatoly G. Artemenko
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. 747-759 - David C. Thompson
CONFIRM: connecting fragments found in receptor molecules. 761-772
Volume 22, Number 11, November 2008
- Jingchuan Zhu
Investigation of structures and properties of cyclic peptide nanotubes by experiment and molecular dynamics. 773-781 - Dominik Gront
Fast and accurate methods for predicting short-range constraints in protein models. 783-788 - Keigo Gohda, Toshio Hakoshima:
A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation. 789-797 - Ami Yi-Ching Yang, Ricardo L. Mancera
Molecular dynamics simulations of ligand-induced backbone conformational changes in the binding site of the periplasmic lysine-, arginine-, ornithine-binding protein. 799-814 - Arun Prasad Pandurangan
A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling. 815-829 - Joseph Rebehmed
2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors. 831-841 - Haiyan Li, Jin Sun, Xiaowen Fan, Xiaofan Sui, Lan Zhang, Yongjun Wang, Zhonggui He:
Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction. 843-855
Volume 22, Number 12, December 2008
- Rajarshi Guha
On the interpretation and interpretability of quantitative structure-activity relationship models. 857-871 - Dong Sun Park, Jae Min Kim, Young Bok Lee
QSID Tool: a new three-dimensional QSAR environmental tool. 873-883 - Omar Deeb, Brian W. Clare:
QSAR of heterocyclic antifungal agents by flip regression. 885-895 - Anders Poulsen
Structure-based design of Aurora A & B inhibitors. 897-906 - Alonso Aguirre-Valderrama, José A. Dobado
CAL3JHH: a Java program to calculate the vicinal coupling constants (3 J H, H) of organic molecules. 907-914 - Li-Chu Tsai, Yi-Ning Chen, Lie-Fen Shyur:
Structural modeling of glucanase-substrate complexes suggests a conserved tyrosine is involved in carbohydrate recognition in plant 1, 3-1, 4-β-d-glucanases. 915-923 - Kavitha Bharatham, Nagakumar Bharatham, Yong Jung Kwon, Keun Woo Lee:
Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modeling. 925-933
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.
last updated on 2024-12-15 01:16 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by: