Accurate Generation of Conformational Ensembles for Intrinsically Disordered Proteins with IDPFold.
Sign Up to like & getrecommendations! Published in 2025 at "Advanced science"
DOI: 10.1002/advs.202511636
Abstract: Intrinsically disordered proteins (IDPs) play pivotal roles in various biological functions whose dynamic structures are closely associated with many human diseases, including cancer, diabetes, and Alzheimer disease. Structural investigations of IDPs typically involve a combination… read more here.
Keywords: intrinsically disordered; accurate generation; experimental data; disordered proteins ... See more keywords
Machine learning‐aided process design using limited experimental data: A microwave‐assisted ammonia synthesis case study
Sign Up to like & getrecommendations! Published in 2024 at "AIChE Journal"
DOI: 10.1002/aic.18621
Abstract: An open research question lies in how machine learning (ML) can accelerate the design optimization of chemical processes which are at very early experimental development stage with limited data availability. As an example, this article… read more here.
Keywords: experimental data; machine learning; microwave assisted; design ... See more keywords
Role of High Fidelity Vs. Low Fidelity Experimental Data in Machine Learning Model Performance for Predicting Polymer Solubility.
Sign Up to like & getrecommendations! Published in 2025 at "Macromolecular rapid communications"
DOI: 10.1002/marc.202500454
Abstract: Reliable classification of polymer-solvent compatibility is essential for solution formulation and materials discovery. Applying machine learning (ML) and artificial intelligence to this task is of growing interest in polymer science, but the effectiveness of such… read more here.
Keywords: high fidelity; low fidelity; experimental data; fidelity ... See more keywords
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200193
Abstract: Random Forest (RF) QSPR models were developed with a data set of homolytic bond dissociation energies (BDE) previously calculated by B3LYP/6‐311++G(d,p)//DFTB for 2263 sp3C−H covalent bonds. The best set of attributes consisted in 114 descriptors… read more here.
Keywords: dissociation energies; dft; mae kcal; experimental data ... See more keywords
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets **
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Informatics"
DOI: 10.1002/minf.202400079
Abstract: ADME (Absorption, Distribution, Metabolism, Excretion) properties are key parameters to judge whether a drug candidate exhibits a desired pharmacokinetic (PK) profile. In this study, we tested multi‐task machine learning (ML) models to predict ADME and… read more here.
Keywords: task; adme prediction; multi task; experimental data ... See more keywords
Technical Note: Harmonic analysis applied to MR image distortion fields specific to arbitrarily shaped volumes
Sign Up to like & getrecommendations! Published in 2018 at "Medical Physics"
DOI: 10.1002/mp.13000
Abstract: PURPOSE Magnetic resonance imaging is expected to play a more important role in radiation therapy given the recent developments in MR-guided technologies. MR images need to consistently show high spatial accuracy to facilitate RT-specific tasks… read more here.
Keywords: image; analysis; harmonic analysis; distortion ... See more keywords
DREAMweb: An online tool for graph‐based modeling of NMR protein structure
Sign Up to like & getrecommendations! Published in 2024 at "PROTEOMICS"
DOI: 10.1002/pmic.202300379
Abstract: The value of accurate protein structural models closely conforming to the experimental data is indisputable. DREAMweb deploys an improved DREAM algorithm, DREAMv2, that incorporates a tighter bound in the constraint set of the underlying optimization… read more here.
Keywords: experimental data; structure; online tool; dreamweb online ... See more keywords
Simulating spray droplet impaction outcomes: Comparison with experimental data.
Sign Up to like & getrecommendations! Published in 2020 at "Pest management science"
DOI: 10.1002/ps.5736
Abstract: BACKGROUND A suite of plant retention spray models has been developed to simulate spray retention using virtual surfaces (either single leaves or whole plants) and their outputs compared with experimental data for the equivalent spray… read more here.
Keywords: spray; plant; droplet; impaction ... See more keywords
Aspirin as a Potential Geroprotector: Experimental Data and Clinical Evidence.
Sign Up to like & getrecommendations! Published in 2021 at "Advances in experimental medicine and biology"
DOI: 10.1007/978-3-030-55035-6_11
Abstract: Aging is a biological process with effects at the molecular, cellular, tissue, organ, system, and organismal levels and is characterized by decline in physical function and higher risks of age-related diseases. The use of anti-aging… read more here.
Keywords: data clinical; evidence; experimental data; potential geroprotector ... See more keywords
Assessment of variogram reproduction in the simulation of decorrelated factors
Sign Up to like & getrecommendations! Published in 2021 at "Stochastic Environmental Research and Risk Assessment"
DOI: 10.1007/s00477-021-02005-0
Abstract: Multiple variables that are correlated should be jointly simulated and the resulting realizations should reproduce the experimental data statistics (i.e. histogram, variogram, correlation coefficients). Multivariate transforms such as principal component analysis (PCA), minimum/maximum autocorrelation factors… read more here.
Keywords: reproduction; usepackage; multivariate; experimental data ... See more keywords
Evaluating algorithms of removing EOG artifacts with experimental data in brain computer interface
Sign Up to like & getrecommendations! Published in 2017 at "Cluster Computing"
DOI: 10.1007/s10586-017-1555-3
Abstract: In this paper, the authors investigate and compare two types of algorithms for removing EOG artifacts in EEG measurements. First, the sources that introduce EOG artifacts are explained and the authors briefly review the existing… read more here.
Keywords: removing eog; artifacts experimental; experimental data; evaluating algorithms ... See more keywords