Collaborative assessment of molecular geometries and energies from the Open Force Field
Rattachement africain : be, us, gb, de, ch, cn. Niveau de preuve : code pays fourni par la source.
Le résumé fourni par la source
Force fields form the basis for classical molecular simulations and their accuracy is crucial for the quality of, for instance, protein-ligand binding simulations in drug discovery. The huge diversity of small molecule chemistry makes it a challenge to build and parameterize a suitable force field. The Open Force Field Initiative is a combined industry and academic consortium developing a state-of-the-art small molecule force field. In this report industry members of the consortium worked together to objectively evaluate the performance of the force fields (referred to here as OpenFF) produced by the initiative on a combined public and proprietary dataset of 19,653 relevant molecules selected from their internal research and compound collections. This evaluation was important because it was completely blind; at most partners, none of the molecules or data were used in force field development or testing prior to this work. We compare the Open Force Field "Sage" version 2.0.0 and "Parsley" version 1.3.0 with GAFF-2.11-AM1BCC, OPLS4 and SMIRNOFF99Frosst. We analyzed force field-optimized geometries and conformer energies compared to reference quantum mechanical data. We show that OPLS4 performs best, and the latest Open Force Field release shows a clear improvement compared to its predecessors. The performance of established force fields such as GAFF-2.11 was generally worse. While OpenFF researchers were involved in building the benchmarking infrastructure used in this work, benchmarking was done entirely in-house within industrial organizations and the resulting assessment is reported here. This work assesses the force field performance using separate benchmarking steps, external datasets, and involving external research groups. This effort may also be unique in terms of the number of different industrial partners involved, with 10 different companies participating in the benchmark efforts.
Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.
Le contrôle bibliographique ouvert
DOI retrouvé dans Crossref DOI retrouvé ; titre concordant.
- Titre Crossref
- Collaborative assessment of molecular geometries and energies from the Open Force Field
- Date Crossref
- 03/11/2022
- Éditeur
- American Chemical Society (ACS)
- Type
- posted-content
Ce recoupement confirme des métadonnées liées au DOI. Il ne confirme ni la méthode ni les conclusions de l’étude, et il ne compte pas comme une seconde source scientifique indépendante.
Où se fait cette recherche
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Janssen (Belgium) pays non établi dans la noticeEntreprise
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Open Molecular Software Foundation pays non établi dans la noticeOrganisation à but non lucratif
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Newcastle University pays non établi dans la noticeUniversité ou école supérieure
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Lancaster University pays non établi dans la noticeUniversité ou école supérieure
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BASF (Germany) pays non établi dans la noticeEntreprise
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Boehringer Ingelheim (Germany) pays non établi dans la noticeEntreprise
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Bristol-Myers Squibb (United States) pays non établi dans la noticeEntreprise
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Roche (Switzerland) pays non établi dans la noticeEntreprise
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Bayer (Germany) pays non établi dans la noticeEntreprise
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Vertex Pharmaceuticals (United States) pays non établi dans la noticeEntreprise
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Merck KGaA pays non établi dans la noticeEntreprise
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XtalPi (China) pays non établi dans la noticeEntreprise
Janssen (Belgium), Open Molecular Software Foundation et Newcastle University, avec 9 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.