| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/HoguesSP14 |
| P356 | DOI | 10.1007/S10822-014-9715-5 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s10822-014-9715-5 |
| P698 | PubMed publication ID | 24474162 |
| P2093 | author name string | Hervé Hogues | |
| Enrico O Purisima | |||
| Traian Sulea | |||
| P2860 | cites work | A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules | Q55918670 |
| Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 2. Benchmark in the CSAR-2010 scoring exercise | Q56890026 | ||
| The solvated interaction energy method for scoring binding affinities | Q57128379 | ||
| Well-defined, organic nanoenvironments in water: the hydrophobic effect drives a capsular assembly | Q80562577 | ||
| Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction | Q83133195 | ||
| Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex | Q27650608 | ||
| Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design | Q27667923 | ||
| Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design | Q27670782 | ||
| The Amber biomolecular simulation programs | Q27860745 | ||
| Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors | Q28219491 | ||
| Docking ligands into flexible and solvated macromolecules. 4. Are popular scoring functions accurate for this class of proteins? | Q28245128 | ||
| Development and testing of a general amber force field | Q29547642 | ||
| Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models | Q29616389 | ||
| A critical assessment of docking programs and scoring functions | Q29616761 | ||
| Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation | Q29617869 | ||
| Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space. | Q30359303 | ||
| Alchemical free energy methods for drug discovery: progress and challenges | Q30427576 | ||
| The SAMPL4 host-guest blind prediction challenge: an overview. | Q33740864 | ||
| Calculation of cyclodextrin binding affinities: energy, entropy, and implications for drug design | Q34187620 | ||
| New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations | Q34731466 | ||
| Symmetry numbers for rigid, flexible, and fluxional molecules: theory and applications | Q34816395 | ||
| CSAR benchmark exercise of 2010: selection of the protein-ligand complexes. | Q35232599 | ||
| Modeling Protein-Ligand Binding by Mining Minima | Q35987132 | ||
| Calculation of protein-ligand binding affinities. | Q36698596 | ||
| Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go. | Q37014096 | ||
| Host-guest complexes with protein-ligand-like affinities: computational analysis and design | Q37343448 | ||
| Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model | Q40265127 | ||
| Acyclic cucurbit[n]uril congeners are high affinity hosts | Q43029591 | ||
| Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge | Q44262192 | ||
| Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm | Q45094021 | ||
| Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. | Q45952403 | ||
| Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes | Q46040932 | ||
| Assessing scoring functions for protein-ligand interactions | Q47429905 | ||
| Protein-ligand binding free energies from exhaustive docking. | Q51398366 | ||
| An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes. | Q51635063 | ||
| Molecular surface generation using a variable-radius solvent probe. | Q51960093 | ||
| P433 | issue | 4 | |
| P921 | main subject | lessons learned | Q1673259 |
| P304 | page(s) | 417-427 | |
| P577 | publication date | 2014-01-29 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge. | |
| P478 | volume | 28 |
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| Q47567557 | Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. |
| Q36801376 | BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge. |
| Q38783032 | Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies |
| Q37588656 | Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). |
| Q47659739 | Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method |
| Q37363075 | Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations |
| Q26864619 | Blind prediction of HIV integrase binding from the SAMPL4 challenge |
| Q34409381 | Blind prediction of solvation free energies from the SAMPL4 challenge. |
| Q34597864 | Small-molecule inhibitors of the pseudaminic acid biosynthetic pathway: targeting motility as a key bacterial virulence factor |
| Q33740864 | The SAMPL4 host-guest blind prediction challenge: an overview. |
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