Literature DB >> 30905159

Machine Learning in Drug Discovery.

Günter Klambauer1, Sepp Hochreiter1, Matthias Rarey2.   

Abstract

Mesh：

Year:  2019        PMID： 30905159     DOI： 10.1021/acs.jcim.9b00136

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


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  6 in total

Review 1.  Advances in de Novo Drug Design: From Conventional to Machine Learning Methods.

Authors:  Varnavas D Mouchlis; Antreas Afantitis; Angela Serra; Michele Fratello; Anastasios G Papadiamantis; Vassilis Aidinis; Iseult Lynch; Dario Greco; Georgia Melagraki
Journal:  Int J Mol Sci       Date:  2021-02-07       Impact factor: 5.923

2.  Assessing the calibration in toxicological in vitro models with conformal prediction.

Authors:  Ola Spjuth; Andrea Volkamer; Andrea Morger; Fredrik Svensson; Staffan Arvidsson McShane; Niharika Gauraha; Ulf Norinder
Journal:  J Cheminform       Date:  2021-04-29       Impact factor: 5.514

Review 3.  Drug Design: Where We Are and Future Prospects.

Authors:  Giuseppe Zagotto; Marco Bortoli
Journal:  Molecules       Date:  2021-11-22       Impact factor: 4.411

Review 4.  Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks.

Authors:  Philipp Seidl; Philipp Renz; Natalia Dyubankova; Paulo Neves; Jonas Verhoeven; Jörg K Wegner; Marwin Segler; Sepp Hochreiter; Günter Klambauer
Journal:  J Chem Inf Model       Date:  2022-01-15       Impact factor: 6.162

5.  Using Jupyter Notebooks for re-training machine learning models.

Authors:  Aljoša Smajić; Melanie Grandits; Gerhard F Ecker
Journal:  J Cheminform       Date:  2022-08-13       Impact factor: 8.489

Review 6.  Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence.

Authors:  José T Moreira-Filho; Arthur C Silva; Rafael F Dantas; Barbara F Gomes; Lauro R Souza Neto; Jose Brandao-Neto; Raymond J Owens; Nicholas Furnham; Bruno J Neves; Floriano P Silva-Junior; Carolina H Andrade
Journal:  Front Immunol       Date:  2021-05-31       Impact factor: 7.561
  6 in total

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