Zobrazeno 1 - 10
of 5 315
pro vyhledávání: '"SMILES"'
Publikováno v:
Journal of Victorian Culture. Apr2024, Vol. 29 Issue 2, p208-224. 17p.
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-20 (2024)
Abstract The COVID-19 pandemic has prompted the medical systems of many countries to develop effective treatments to combat the high rate of infection and death caused by the disease. Within the array of proteins found in SARS-CoV-2, the 3 chymotryps
Externí odkaz:
https://doaj.org/article/2c94fa683ec6427788e32f5725d92d8f
Publikováno v:
BMC Bioinformatics, Vol 25, Iss 1, Pp 1-25 (2024)
Abstract Background: Drug discovery and development is the extremely costly and time-consuming process of identifying new molecules that can interact with a biomarker target to interrupt the disease pathway of interest. In addition to binding the tar
Externí odkaz:
https://doaj.org/article/13404294b3e3481a9863b450b88f3463
Autor:
Hengjie Ouyang, Wei Liu, Jiajun Tao, Yanghong Luo, Wanjia Zhang, Jiayu Zhou, Shuqi Geng, Chengpeng Zhang
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)
Abstract Chemical molecular structures are a direct and convenient means of expressing chemical knowledge, playing a vital role in academic communication. In chemistry, hand drawing is a common task for students and researchers. If we can convert han
Externí odkaz:
https://doaj.org/article/0d67243eaff944dfa29bf1ea20c14c5c
Publikováno v:
Heliyon, Vol 10, Iss 20, Pp e39038- (2024)
Pre-trained chemical language models (CLMs) have attracted increasing attention within the domains of cheminformatics and bioinformatics, inspired by their remarkable success in the natural language processing (NLP) domain such as speech recognition,
Externí odkaz:
https://doaj.org/article/2b30ca8d1e624b63848442292d1e18f7
Publikováno v:
BMC Bioinformatics, Vol 25, Iss 1, Pp 1-17 (2024)
Abstract Purpose Large Language Models (LLMs) like Generative Pre-trained Transformer (GPT) from OpenAI and LLaMA (Large Language Model Meta AI) from Meta AI are increasingly recognized for their potential in the field of cheminformatics, particularl
Externí odkaz:
https://doaj.org/article/8b2a0b5d4f6a4d6bb5e67b4e50db09a3
Publikováno v:
Macromol, Vol 4, Iss 2, Pp 387-400 (2024)
The inhibitory activity of peptides on angiotensin-converting enzyme (ACE) is a measure of their antihypertensive potential. Quantitative structure–activity relationship (QSAR) models obtained based on the analysis of sequences of amino acids are s
Externí odkaz:
https://doaj.org/article/14b4604421a24c8c919d166bed43cfb1
Autor:
Xiaofan Zheng, Yoichi Tomiura
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-9 (2024)
Abstract Among the various molecular properties and their combinations, it is a costly process to obtain the desired molecular properties through theory or experiment. Using machine learning to analyze molecular structure features and to predict mole
Externí odkaz:
https://doaj.org/article/430ba32fd7324bccafcdd7cb1c754733
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-24 (2024)
Abstract Hepatitis B and C viruses (HBV and HCV) are significant causes of chronic liver diseases, with approximately 350 million infections globally. To accelerate the finding of effective treatment options, we introduce HBCVTr, a novel ligand-based
Externí odkaz:
https://doaj.org/article/73eb709db7994541b2d263af1f6ff828
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)
Abstract Purpose Wiswesser Line Notation (WLN) is a old line notation for encoding chemical compounds for storage and processing by computers. Whilst the notation itself has long since been surpassed by SMILES and InChI, distribution of WLN during it
Externí odkaz:
https://doaj.org/article/e15f3c3ac6e3491c93e2cfe07b80dd4f