Zobrazeno 1 - 10
of 210
pro vyhledávání: '"Daniel Probst"'
Autor:
Daniel Probst
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-13 (2023)
Abstract Assigning or proposing a catalysing enzyme given a chemical or biochemical reaction is of great interest to life sciences and chemistry alike. The exploration and design of metabolic pathways and the challenge of finding more sustainable enz
Externí odkaz:
https://doaj.org/article/e4d5fb2e60cd4041af525717570cb3e5
Autor:
Antonio Cardinale, Alessandro Castrogiovanni, Theophile Gaudin, Joppe Geluykens, Teodoro Laino, Matteo Manica, Daniel Probst, Philippe Schwaller, Aleksandros Sobczyk, Alessandra Toniato, Alain C. Vaucher, Heiko Wolf, Federico Zipoli
Publikováno v:
CHIMIA, Vol 77, Iss 7/8 (2023)
The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry. This res
Externí odkaz:
https://doaj.org/article/a7d5d4b484f54709884821f7a8e58eba
Autor:
Daniel Probst, Matteo Manica, Yves Gaetan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-11 (2022)
As of now, only rule-based systems support retrosynthetic planning using biocatalysis, while initial data-driven approaches are limited to forward predictions. Here, the authors extend the data-driven forward reaction as well as retrosynthetic pathwa
Externí odkaz:
https://doaj.org/article/f83b344da0d24f9f98411b6ccdb3ed15
Autor:
Daniel Probst
Publikováno v:
CHIMIA, Vol 77, Iss 1/2 (2023)
While the introduction of practical deep learning has driven progress across scientific fields, recent research highlighted that the requirement of deep learning for ever-increasing computational resources and data has potential negative impacts on t
Externí odkaz:
https://doaj.org/article/226e35f8b4f348ed957f73f60356e9f0
Autor:
Sameera Wijeyakulasuriya, Joohan Kim, Daniel Probst, Kislaya Srivastava, Pengze Yang, Riccardo Scarcelli, Peter Kelly Senecal
Publikováno v:
Transportation Engineering, Vol 9, Iss , Pp 100127- (2022)
Government regulations on vehicle tailpipe emissions have steadily become more stringent in the last few decades, mainly to reduce gaseous and particulate pollutants from internal combustion engines (ICE) that are deemed harmful for public health and
Externí odkaz:
https://doaj.org/article/57e4d62d734940a6a2032816740aabe7
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-15 (2020)
Abstract Background Molecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of fingerprints, substructure fingerprints perform best for small molecules such as drugs, whil
Externí odkaz:
https://doaj.org/article/5be13dcf48484c948c74f8d607ae18d8
Autor:
Daniel Probst, Jean-Louis Reymond
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-13 (2020)
Abstract The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are currently no algorithms to visualize such data while preserving bot
Externí odkaz:
https://doaj.org/article/9373889448634848adf5bc586d811f69
Autor:
Daniel Probst, Jean-Louis Reymond
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-12 (2018)
Abstract Background Among the various molecular fingerprints available to describe small organic molecules, extended connectivity fingerprint, up to four bonds (ECFP4) performs best in benchmarking drug analog recovery studies as it encodes substruct
Externí odkaz:
https://doaj.org/article/e72c25bd86ea402fb768fe5e81650870
Publikováno v:
Rare Tumors, Vol 12 (2020)
Epithelioid hemangioendothelioma (EHE) is a low-grade, malignant vascular neoplasm that frequently involves the liver, lungs, bone, and soft tissue. Although not commonly associated with a paraneoplastic syndrome, paraneoplastic syndromes in the sett
Externí odkaz:
https://doaj.org/article/89e4923241b943ada68ec2468f06adcf