Results 51 to 60 of about 2,938,349 (358)
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
, 2017 In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures ...
Kogej, Thierry +3 more
core +3 more sources
FEBS Letters, EarlyView.α2 → 8 polysialic acid elicits poor immunogenicity. Small‐angle scattering shows a supramolecular structure with parallel‐chain binding, although in different forms at μm and mm calcium. The major histocompatibility complex requires molecular weights around 2000 Da to produce antibodies, and 2000 Da polysialic oligomers will bind in these structures ...
Kenneth A. Rubinson
wiley +1 more source
Self-supervised Learning for Label Sparsity in Computational Drug Repositioning [PDF]
arXiv, 2022 The computational drug repositioning aims to discover new uses for marketed drugs, which can accelerate the drug development process and play an important role in the existing drug discovery system. However, the number of validated drug-disease associations is scarce compared to the number of drugs and diseases in the real world.
arxiv
FEBS Letters, EarlyView.Venom peptides have shown promise in treating pain. Our study uses computer screening to identify a peptide that targets a sodium channel (NaV1.7) linked to chronic pain. We produced the peptide in the laboratory and refined its design, advancing the search for innovative pain therapies.
Gagan Sharma +8 more
wiley +1 more source
Nature CommunicationsArtificial intelligence transforms drug discovery, with phenotype-based approaches emerging as a promising alternative to target-based methods, overcoming limitations like lack of well-defined targets.
Xiaochu Tong +11 more
doaj +1 more source
Frontiers in Chemistry, 2020 Naphthalimides, such as amonafide and mitonafide in clinical trials, have been developed as antitumor agents for orthotopic tumor. However, the serious side effects in cancer patients limit their applications.
Jing Ma +18 more
doaj +1 more source
Advances in Cryochemistry: Mechanisms, Reactions and Applications
Molecules, 2021 It is counterintuitive that chemical reactions can be accelerated by freezing, but this amazing phenomenon was discovered as early as the 1960s. In frozen systems, the increase in reaction rate is caused by various mechanisms and the freeze concentration
Lu-Yan An, Zhen Dai, Bin Di, Li-Li Xu
doaj +1 more source
Artificial Intelligence in Drug Design [PDF]
Molecules, 2018 Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area. Numerous applications in property or activity predictions like physicochemical and ADMET properties have recently appeared and underpin the strength of this technology in ...
Gerhard Hessler, Karl-Heinz Baringhaus
openaire +3 more sources
Multi-drug infusion control using model reference adaptive algorithm [PDF]
, 2011 Control of physiological states such as mean arterial pressure (MAP) has been successfully achieved using single drug by different control algorithms. Multi-drug delivery demonstrates a significantly challenging task as compared to control with a single ...
Enbiya, Saleh +2 more
core +1 more source
Identification of novel small molecule inhibitors of ETS transcription factors
FEBS Letters, EarlyView.ETS transcription factors play an essential role in tumourigenesis and are indispensable for sprouting angiogenesis, a hallmark of cancer, which fuels tumour expansion and dissemination. Thus, targeting ETS transcription factor function could represent an effective, multifaceted strategy to block tumour growth. The evolutionarily conserved E‐Twenty‐Six
Shaima Abdalla +9 more
wiley +1 more source