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26 Nov 2021: INTRODUCTIONEfficiency in the early stages of the drug discovery pipeline,from hit identification to lead optimization, is key to thedevelopment of new drugs. ... of all: to predict new chemical matter thatwould be active (rather than merely look at the

22 Aug 2021: The calculation is implemented inQMC through a new quantum mechanical expectation value,d2〈Ĥ〉/dRIdRJ, meaning that it can be evaluated with one con-figuration of the atoms to recover the

23 Aug 2021: The Journalof Chemical Physics ARTICLE scitation.org/journal/jcp. Enhancing NEMD with automatic shear ratesampling to model viscosity and correctionof systematic errors in modeling density:Application to linear and light branched alkanes. Cite as:

23 Sep 2021: would guide the selection and design of new compounds in drug discovery and. ... Virtual models derived fromsuch a “global” model will improve the virtual screening of new compounds.

28 Sep 2021: CALPHAD. Furthermore, unlike CALPHAD Gaussian process regressionquantifies the uncertainty in predictions, and can be retrained as new databecomes available. ... Machine learning (ML) is a new approach to curve-fitting data that hasrecently gained

22 Aug 2021: We demonstrate improvements in accuracy on the latestchemistry and data when updating models with new data as an ongoing medicinal chemistry project progresses. ... Project Ahad already finished; no new data would be added. Project Bwas an ongoing project

15 Oct 2021: trained to expect both compound descriptors and sparse experimental data for new compounds with which to. ... often used to assess QSAR models, for which the goal is often to guide the design of new (virtual) compounds,.

23 Aug 2021: Participants observe other people reach out and pick up an object, and then place this object in a new location. ... Once training has been achieved, every new observation projects onto a particular area of the map.