ArticleJournal of cheminformatics2019
Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.
Article in Journal of cheminformatics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 54 citations in OpenAlex.
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- Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.Journal of computer-aided molecular design · 2023Review
- High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.Journal of chemical information and modeling · 2023Article
- De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico.3 Biotech · 2023Article
- Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts.The Journal of organic chemistry · 2022Article
- Discovery and biosynthesis of macrophasetins from the plant pathogen fungusFrontiers in microbiology · 2022Article
- Advanced Methods for Studying Structure and Interactions of Macrolide Antibiotics.International journal of molecular sciences · 2020Review
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted in a systematic improvement of generated conformations.
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Registered trials
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