| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/Jain96 |
| P356 | DOI | 10.1007/BF00124474 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/bf00124474 |
| P698 | PubMed publication ID | 8951652 |
| P2093 | author name string | A N Jain | |
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| Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design | Q27731962 | ||
| Structure-based discovery of inhibitors of thymidylate synthase | Q28267164 | ||
| Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions | Q30046438 | ||
| A shape-based machine learning tool for drug design | Q30418333 | ||
| The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure | Q34326042 | ||
| Structure-based inhibitor design by using protein models for the development of antiparasitic agents | Q36252297 | ||
| Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones | Q41565125 | ||
| Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark | Q46045402 | ||
| Quantitative binding site model generation: compass applied to multiple chemotypes targeting the 5-HT1A receptor | Q46343833 | ||
| Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches | Q46798591 | ||
| Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. | Q52304046 | ||
| Definition and display of steric, hydrophobic, and hydrogen-bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design | Q68128842 | ||
| P433 | issue | 5 | |
| P304 | page(s) | 427-440 | |
| P577 | publication date | 1996-10-01 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities | |
| P478 | volume | 10 |
| Q54645952 | 3,4,5-Trisubstituted-1,2,4-4H-triazoles as WT and Y188L mutant HIV-1 non-nucleoside reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses. |
| Q64922722 | A New Pharmacophore Model for the Design of Sigma-1 Ligands Validated on a Large Experimental Dataset. |
| Q92528741 | A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves |
| Q77832767 | A comparative docking study and the design of potentially selective MMP inhibitors |
| Q34721619 | A comprehensive examination of the contributions to the binding entropy of protein-ligand complexes |
| Q51159788 | A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions. |
| Q33557818 | A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction |
| Q28276262 | A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking |
| Q52735463 | A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition. |
| Q59660974 | A novel scoring function for molecular docking |
| Q40957448 | A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions |
| Q30355430 | A structure-guided approach for protein pocket modeling and affinity prediction. |
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| Q34377911 | Advances and challenges in protein-ligand docking |
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| Q28484175 | Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1) |
| Q84395800 | Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors |
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| Q36389619 | Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators |
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| Q33574533 | Difference and Influence of Inactive and Active States of Cannabinoid Receptor Subtype CB2: From Conformation to Drug Discovery |
| Q51039534 | Dimeric isoxazolyl-1,4-dihydropyridines have enhanced binding at the multi-drug resistance transporter. |
| Q84629352 | Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors |
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| Q43115469 | Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation |
| Q43008057 | Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds. |
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| Q52230454 | Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model. |
| Q53678858 | Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. |
| Q52076496 | Evaluation of docking/scoring approaches: a comparative study based on MMP3 inhibitors. |
| Q37268502 | Evaluation of the antibacterial activity of patchouli oil. |
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