Results 81 to 90 of about 6,104,936 (275)
MoleculesExisting formats based on the simplified molecular input line entry system (SMILES) encoding and molecular graph structure are designed to encode the complete semantic and structural information of molecules.
Yajie Hao +7 more
doaj +1 more source
A fingerprints based molecular property prediction method using the BERT model
Journal of Cheminformatics, 2022 Molecular property prediction (MPP) is vital in drug discovery and drug reposition. Deep learning-based MPP models capture molecular property-related features from various molecule representations.
Naifeng Wen +5 more
doaj +1 more source
Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Understanding predictions of drug profiles using explainable machine learning models
BioData MiningPurpose The analysis of absorption, distribution, metabolism, and excretion (ADME) molecular properties is of relevance to drug design, as they directly influence the drug’s effectiveness at its target location.
Caroline König, Alfredo Vellido
doaj +1 more source
Enhancing drug property prediction with dual-channel transfer learning based on molecular fragment
BMC Bioinformatics, 2023 Background Accurate prediction of molecular property holds significance in contemporary drug discovery and medical research. Recent advances in AI-driven molecular property prediction have shown promising results. Due to the costly annotation of in vitro
Yue Wu +3 more
doaj +1 more source
Few-shot Molecular Property Prediction: A Survey
CoRRIts a survey about few-shot molecular property ...
Zeyu Wang 0011 +8 more
openaire +2 more sources
Investigating transcription factor dynamics in health and disease using FRAP
FEBS Letters, EarlyView.FRAP analysis of GFP‐tagged transcription factors reveals how molecular mobility and target engagement change in response to drug treatment. By combining live‐cell imaging, quantitative model fitting, and statistical analysis, this approach uncovers transcription factor dynamics linked to disease mechanisms, providing a powerful framework for ...
Kannan Govindaraj +3 more
wiley +1 more source
In-Context Learning for Few-Shot Molecular Property Prediction [PDF]
, 2023 In-context learning has become an important approach for few-shot learning in Large Language Models because of its ability to rapidly adapt to new tasks without fine-tuning model parameters.
Leskovec, Jure +2 more
core +1 more source
Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential
FEBS Letters, EarlyView.Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta +3 more
wiley +1 more source
Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction
Communications Chemistry, 2023 Informative molecular representation is a vital prerequisite in artificial intelligence-driven de novo drug discovery, however, mapping the pharmacophoric information is underexploited by the atom-level based molecular graph representation.
Yinghui Jiang +9 more
doaj +1 more source