| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/ploscb/OkimotoFFSMYONT09 |
| P356 | DOI | 10.1371/JOURNAL.PCBI.1000528 |
| P8608 | Fatcat ID | release_axmdksi4djgodkwkf35ofijxla |
| P3181 | OpenCitations bibliographic resource ID | 286322 |
| P932 | PMC publication ID | 2746282 |
| P698 | PubMed publication ID | 19816553 |
| P5875 | ResearchGate publication ID | 26882426 |
| P50 | author | Makoto Taiji | Q44430487 |
| P2093 | author name string | Atsushi Suenaga | |
| Noriaki Okimoto | |||
| Gentaro Morimoto | |||
| Noriyuki Futatsugi | |||
| Ryoko Yanai | |||
| Tetsu Narumi | |||
| Yousuke Ohno | |||
| Hideyoshi Fuji | |||
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| Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening | Q29617343 | ||
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| Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects | Q29618574 | ||
| Benchmarking sets for molecular docking | Q29619637 | ||
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| Detailed analysis of scoring functions for virtual screening | Q30985789 | ||
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| Novel dihydrofolate reductase inhibitors. Structure-based versus diversity-based library design and high-throughput synthesis and screening | Q31143754 | ||
| A high-throughput fluorescence screen to monitor the specific binding of antagonists to RNA targets | Q32034113 | ||
| Two-stage method for protein-ligand docking | Q33179085 | ||
| Comparative study of several algorithms for flexible ligand docking | Q33201269 | ||
| Monte Carlo validation of the Dorfman-Berbaum-Metz method using normalized pseudovalues and less data-based model simplification | Q33228302 | ||
| The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures | Q34323005 | ||
| The PDBbind database: methodologies and updates | Q34424778 | ||
| Dorfman-Berbaum-Metz method for statistical analysis of multireader, multimodality receiver operating characteristic data: validation with computer simulation | Q36854941 | ||
| A fragment-based approach for the discovery of isoform-specific p38alpha inhibitors | Q40139920 | ||
| Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system | Q43755648 | ||
| Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation | Q43987901 | ||
| P275 | copyright license | Creative Commons Attribution 4.0 International | Q20007257 |
| P6216 | copyright status | copyrighted | Q50423863 |
| P433 | issue | 10 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | molecular dynamics simulation | Q901663 |
| drug discovery | Q1418791 | ||
| drug screening | Q10505555 | ||
| P304 | page(s) | e1000528 | |
| P577 | publication date | 2009-10-01 | |
| P1433 | published in | PLOS Computational Biology | Q2635829 |
| P1476 | title | High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations | |
| P478 | volume | 5 |
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| Q36066192 | Comparison of human and mouse E-selectin binding to Sialyl-Lewis(x). |
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| Q37278489 | Development of drugs for Epstein-Barr virus using high-throughput in silico virtual screening |
| Q34120783 | Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets |
| Q31033753 | Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches. |
| Q88031278 | Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method |
| Q34153589 | From laptop to benchtop to bedside: structure-based drug design on protein targets. |
| Q38855594 | Glucosamine anchored cancer targeted nano-vesicular drug delivery system of doxorubicin. |
| Q35214824 | Hierarchical virtual screening approaches in small molecule drug discovery |
| Q30558424 | Homology modeling and ligand docking of Mitogen-activated protein kinase-activated protein kinase 5 (MK5). |
| Q30356003 | Improvement of the treatment of loop structures in the UNRES force field by inclusion of coupling between backbone- and side-chain-local conformational states. |
| Q28538085 | Inhibition of Paracoccidioides lutzii Pb01 isocitrate lyase by the natural compound argentilactone and its semi-synthetic derivatives |
| Q34721915 | Intermolecular interactions of the malate synthase of Paracoccidioides spp |
| Q35621574 | Investigate the binding of catechins to trypsin using docking and molecular dynamics simulation |
| Q53144470 | Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer's disease. |
| Q42695969 | Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins |
| Q39221339 | Molecular docking between the RNA polymerase of the Moniliophthora perniciosa mitochondrial plasmid and Rifampicin produces a highly stable complex |
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| Q28546949 | Novel Non-Peptide Inhibitors against SmCL1 of Schistosoma mansoni: In Silico Elucidation, Implications and Evaluation via Knowledge Based Drug Discovery |
| Q35999174 | Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents |
| Q35164244 | Predicting the Impact of Missense Mutations on Protein-Protein Binding Affinity. |
| Q58580707 | Prediction, Characterization, Molecular Docking, and Dynamic Studies on Fungal SDRs as Novel Targets for Searching Potential Fungicides Against Fusarium Wilt in Tomato |
| Q34615790 | Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins. |
| Q26821892 | Small-molecule based musculoskeletal regenerative engineering |
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| Q28476470 | Structure-based drug design of a new chemical class of small molecules active against influenza A nucleoprotein in vitro and in vivo |
| Q34021729 | Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection. |
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| Q92935690 | Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein-Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors |
| Q33457358 | Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus |
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