Results 51 to 60 of about 151,281 (298)
Artificial Intelligence in Drug Design
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.
Gerhard Hessler, Karl-Heinz Baringhaus
doaj +1 more source
FEBS Letters, EarlyView.The physical dimensions and shape of bacterial cells define the surface area available to acquire nutrients and the volume available for synthesizing proteins and DNA. Here, we use computational systems biology to decode the importance of cell geometry as a major determinant of prokaryotic phenotype, including growth rate and metabolic efficiency. This
Ross P. Carlson +6 more
wiley +1 more source
Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs [PDF]
, 2001 Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p ...
Jingwen Chen +5 more
core
Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models [PDF]
, 2021 We present EigenValue ANalySis (EVANS), a QSPR methodology that considers 3D molecular information of enantiomeric ensembles of chiral molecules without the need to perform an alignment step.
Blessy, Joseph +4 more
core +1 more source
α‐Synuclein aggregation landscape from phase separation to neurotoxic intermediates
FEBS Letters, EarlyView.Alpha‐synuclein aggregation in Parkinson's disease involves a complex landscape of transient intermediates, including oligomers, fibrils and liquid–liquid phase separation (LLPS). A view is emerging in which LLPS maturation into solid‐like condensates may contribute to the formation of neurotoxic species.
Silvia Arino +2 more
wiley +1 more source
Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) STUDY OF θ [PDF]
, 2007 Quantitative Structure-Property Relationship (QSPR) analysis to ...
, Ponco Iswanto
core
Thin-layer chromatography in quantitative structure-activity relationship studies [PDF]
, 2018 The methods of correlating molecular structure of substances expressed as descriptors, to their biological activity are commonly denoted as Quantitative Structure-Activity Relationships (QSARs). This concept, typically applied in drug discovery processes,
Andrić, Filip +11 more
core +1 more source
Minimum total irregularity index of tricyclic graphs
Kuwait Journal of Science, 2023 The quantitative characterization of the topological structures of irregular graphs has been demonstrated through several irregularity measures. In the literature, not only different chemical and physical properties can be well comprehended but also ...
Hassan Ahmed, Akhlaq Ahmad Bhatti
doaj +1 more source
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source