A Solvent Selection Framework for Porous Organic Polymers by Xue Fang (648169)

Subjects:

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…By generating a promising initial population and constructing a tailored fragment library, our method enables a targeted initialization of the genetic algorithm, referred to as warm-start. The proposed method is applied in two case studies to design solvents for extracting γ-valerolactone and phenol, respectively, from aqueous solutions. …”

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start by Yifan Wang (380120)

“…By generating a promising initial population and constructing a tailored fragment library, our method enables a targeted initialization of the genetic algorithm, referred to as warm-start. The proposed method is applied in two case studies to design solvents for extracting γ-valerolactone and phenol, respectively, from aqueous solutions. …”

Causal Relationship between Potential Shift and Molecular Structure in Concentrated Electrolytes by Yumika Yokoyama (18422218)

Subjects:

Discrepancies in Biomarker Identification in Peak Picking Strategies in Untargeted Metabolomics Analyses of Cells, Tissues, and Biofluids by Iqbal Mahmud (1530976)

“…Different software and algorithms are available for peak picking in nontargeted metabolomics, and each may have its own strengths and limitations. …”

Toward Sustainable Separation of Complex Azeotropic Mixture Methanol–Ethanol–Tetrahydrofuran Based on the Ionic Liquids Screening, Global Optimization, and Mechanism Analysis by Wei Deng (17330)

“…Among the 4557 ILs, the ethyltrimethylammonium 2,2-dichloroethoxide (i.e., [EtMe₃N]­[DCE]) was identified as a promising solvent based on its selectivity, capacity, and compliance with thermodynamic constraints. …”

Supplementary file 1_Bacteriocin prediction through cross-validation-based and hypergraph-based feature evaluation approaches.docx by Suraiya Akhter (22679093)

“…We employed correlation analyses, cross-validation, and hypergraph-based techniques to select features. Cross-validated feature selection (CVFS) partitions the dataset, selects features within each partition, and identifies common features, ensuring representativeness. …”

CDK6 271123 6Plex TMT.csv by Kathryn Fleming (21585680)

“…Solvent A was 0.1% formic acid and solvent B was aqueous 80% acetonitrile in 0.1% formic acid. …”

Search for acetylcholinesterase inhibitors by computerized screening of approved drug compounds by T.A. Materova (22770138)

“…The screening process employed the SOL docking program with MMFF94 force field and genetic algorithms for global optimization, targeting the human AChE structure (PDB ID: 6O4W). …”

Dose-response curves of compounds on MCF7 cells. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

Heatmap of drug-likeness and PAINS evaluation. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

Rg over time. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

Results of consensus molecular docking after RbR. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

S1 Graphical abstract - by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

3D and 2D interaction between CDK4/6-CMNPD2744. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

3D and 2D interaction between CDK4/6-CMNPD11585. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

Results of consensus molecular docking. by Abhijit Debnath (17497764)

“…These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. …”

Raw LC-MS/MS and RNA-Seq Mitochondria data by Stefano Martellucci (16284377)

“…A 180-minute linear gradient from 2% to 35% solvent B was used for chromatographic separation. …”

<b>AI for imaging plant stress in invasive species </b>(dataset from the article https://doi.org/10.1093/aob/mcaf043) by Erola Fenollosa (20977421)

“…</i>, 2023</a>) were selected in Punta del Podaire (NE Spain, 42°21′13.9″N, 3°10′36.3″E). …”