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Novel Method for the Evaluation of 3D Conformation Generators
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-topenalex-snapshot
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-xopenalex-snapshot
MMFF VI. MMFF94s option for energy minimization studies
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<730::aid-jcc8>3.0.co;2-topenalex-snapshot
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries
inferredcites →https://doi.org/10.1002/9783527618279.ch9bopenalex-snapshot
Conformational Analysis and Searching
inferredcites →https://doi.org/10.1002/9783906390406openalex-snapshot
Computer‐Assisted Lead Finding and Optimization
inferredcites →https://doi.org/10.1002/chin.200642205openalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
inferredcites →https://doi.org/10.1002/jcc.540110405openalex-snapshot
Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
inferredcites →https://doi.org/10.1007/bf00124455openalex-snapshot
Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes
inferredcites →https://doi.org/10.1007/bf02174464openalex-snapshot
Automated chemical hypothesis generation and database searching with Catalyst®
inferredcites →https://doi.org/10.1016/s1093-3263(02)00204-8openalex-snapshot
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1016/s1093-3263(97)00014-4openalex-snapshot
Conformational analysis using distance geometry methods
inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
inferredcites →https://doi.org/10.1021/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci6005454openalex-snapshot
Conformational Sampling of Bioactive Molecules: A Comparative Study
inferredcites →https://doi.org/10.1021/ci7000956openalex-snapshot
Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
inferredcites →https://doi.org/10.1021/ci800130kopenalex-snapshot
Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/ja00194a034openalex-snapshot
A new approach to probing conformational space with molecular mechanics: random incremental pulse search
inferredcites →https://doi.org/10.1021/jm030563wopenalex-snapshot
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527633326.ch2openalex-snapshot
Preparing and Filtering Compound Databases for Virtual and Experimental Screening
inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
Pharmacophore-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_5openalex-snapshot
In Silico Structure-Based Prediction of Receptor–Ligand Binding Affinity: Current Progress and Challenges
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00006-7openalex-snapshot
In Silico Screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.02.022openalex-snapshot
Synthesis, evaluation and structural studies of antiproliferative tubulin-targeting azetidin-2-ones
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.09.033openalex-snapshot
Lead identification of conformationally restricted β-lactam type combretastatin analogues: Synthesis, antiproliferative activity and tubulin targeting effects
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.01.011openalex-snapshot
Computational study on the conformations of mitragynine and mitragynaline
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00221openalex-snapshot
Conformation Generation: The State of the Art
inferred← citeshttps://doi.org/10.1021/ci100026xopenalex-snapshot
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
inferred← citeshttps://doi.org/10.1021/ci100176xopenalex-snapshot
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
inferred← citeshttps://doi.org/10.1021/ct300097sopenalex-snapshot
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules
inferred← citeshttps://doi.org/10.1021/jp506779yopenalex-snapshot
Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
inferred← citeshttps://doi.org/10.1186/1471-2105-11-545openalex-snapshot
Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods
inferred← citeshttps://doi.org/10.1517/17460441.2010.513711openalex-snapshot
Biasing conformational ensembles towards bioactive-like conformers for ligand-based drug design
inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
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