| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/NicolottiGMCLPC10 |
| P356 | DOI | 10.1007/S10822-010-9320-1 |
| P8608 | Fatcat ID | release_sxmel6ysubhc5erpfsi3exswqy |
| P698 | PubMed publication ID | 20148287 |
| P5875 | ResearchGate publication ID | 41422698 |
| P50 | author | Orazio Nicolotti | Q42702402 |
| Ilenia Giangreco | Q47157749 | ||
| Francesco Leonetti | Q54936343 | ||
| Leonardo Pisani | Q56944044 | ||
| Angelo Carotti | Q64857534 | ||
| P2093 | author name string | Marino Convertino | |
| Teresa Fabiola Miscioscia | |||
| P2860 | cites work | The Protein Data Bank | Q24515306 |
| A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site | Q27631070 | ||
| Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition | Q27635537 | ||
| Structure-based design of novel potent nonpeptide thrombin inhibitors | Q27638874 | ||
| Crystal structure of human alpha-thrombin complexed with hirugen and p-amidinophenylpyruvate at 1.6 A resolution | Q27729702 | ||
| Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
| Similarity-based virtual screening using 2D fingerprints | Q28275838 | ||
| Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes | Q28292827 | ||
| A critical assessment of docking programs and scoring functions | Q29616761 | ||
| Benchmarking sets for molecular docking | Q29619637 | ||
| A new test set for validating predictions of protein-ligand interaction. | Q30332170 | ||
| Comparison between Generalized-Born and Poisson-Boltzmann methods in physics-based scoring functions for protein structure prediction. | Q30351224 | ||
| A computational procedure for determining energetically favorable binding sites on biologically important macromolecules | Q30406755 | ||
| Comprehensive assessment of automatic structural alignment against a manual standard, the scop classification of proteins | Q30430015 | ||
| What do we know and when do we know it? | Q30481529 | ||
| Simulated molecular evolution in a full combinatorial library | Q30883172 | ||
| Evaluation of docking performance: comparative data on docking algorithms | Q30889483 | ||
| Computational modelling of inhibitor binding to human thrombin | Q30982674 | ||
| Screening of matrix metalloproteinases available from the protein data bank: insights into biological functions, domain organization, and zinc binding groups | Q31134150 | ||
| Efficient evaluation of binding free energy using continuum electrostatics solvation | Q33208396 | ||
| Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear interaction energy model | Q33319604 | ||
| Investigation of MM-PBSA rescoring of docking poses | Q33332674 | ||
| Library screening by fragment-based docking | Q33498543 | ||
| Further development and validation of empirical scoring functions for structure-based binding affinity prediction | Q34526566 | ||
| Drugs, their targets and the nature and number of drug targets | Q34571023 | ||
| MM-GB/SA rescoring of docking poses in structure-based lead optimization. | Q34771348 | ||
| Pharmacophore discovery--lessons learned | Q35181134 | ||
| Prediction of protein-ligand interactions. Docking and scoring: successes and gaps | Q36605327 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| The properties of known drugs. 1. Molecular frameworks | Q40933327 | ||
| Consensus scoring for ligand/protein interactions | Q42670601 | ||
| Is quantum mechanics necessary for predicting binding free energy? | Q42979436 | ||
| Improving quantitative structure-activity relationships through multiobjective optimization | Q43270292 | ||
| Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark | Q46045402 | ||
| An integrated approach to ligand- and structure-based drug design: development and application to a series of serine protease inhibitors | Q46550563 | ||
| Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach | Q46597035 | ||
| A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates | Q46865759 | ||
| Evaluation of binary QSAR models derived from LUDI and MOE scoring functions for structure based virtual screening. | Q46903422 | ||
| Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functions | Q46933916 | ||
| Assessing scoring functions for protein-ligand interactions | Q47429905 | ||
| Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins | Q47746759 | ||
| Computational approaches to molecular recognition. | Q47829750 | ||
| QSAR and QSPR studies of a highly structured physicochemical domain. | Q51955502 | ||
| Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations. | Q52324255 | ||
| Multipolar interactions in the D pocket of thrombin: large differences between tricyclic imide and lactam inhibitors | Q62032123 | ||
| Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics | Q68034781 | ||
| A new method for predicting binding affinity in computer-aided drug design | Q72408636 | ||
| Calculation of the electric potential in the active site cleft due to alpha-helix dipoles | Q72952190 | ||
| Properties of known drugs. 2. Side chains | Q73284123 | ||
| Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method | Q73346494 | ||
| Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, | Q78162558 | ||
| Comparative binding energy analysis considering multiple receptors: a step toward 3D-QSAR models for multiple targets | Q79223325 | ||
| Modeling ligand-receptor interaction for some MHC class II HLA-DR4 peptide mimetic inhibitors using several molecular docking and 3D QSAR techniques | Q81253747 | ||
| Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring | Q86841260 | ||
| P433 | issue | 2 | |
| P304 | page(s) | 117-129 | |
| P577 | publication date | 2010-02-11 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model | |
| P478 | volume | 24 |
| Q54428367 | Ligand-enabled multiple absolute stereocontrol in metal-catalysed cycloaddition for construction of contiguous all-carbon quaternary stereocentres. | cites work | P2860 |
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