cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.30124879
title: Indole-selenide derivatives: recent advances in design, synthesis and future prospects for therapeutic applications

description: In recent years, Selenium (Se) has become an emerging versatile player in medicinal chemistry. Indole scaffolds, known as a “privileged structure,” are widely used in drug design due to their unique physicochemical properties and broad biological activities. Indole selenide compounds, which integrate the two important elements of selenium and indole, represent a new and significant structural type and have been reported to exhibit various biological activities, including antitumor, antioxidant and P-glycoprotein inhibitory activities. In this review, we summarize the recent advances in the synthesis, design and biological activity studies of indole-selenide compounds. We also provide perspectives regarding the challenges in indole-selenide-based medicinal chemistry and future research directions.
DOI: 10.6084/m9.figshare.30124879.v1
title: Indole-selenide derivatives: recent advances in design, synthesis and future prospects for therapeutic applications

description: In recent years, Selenium (Se) has become an emerging versatile player in medicinal chemistry. Indole scaffolds, known as a “privileged structure,” are widely used in drug design due to their unique physicochemical properties and broad biological activities. Indole selenide compounds, which integrate the two important elements of selenium and indole, represent a new and significant structural type and have been reported to exhibit various biological activities, including antitumor, antioxidant and P-glycoprotein inhibitory activities. In this review, we summarize the recent advances in the synthesis, design and biological activity studies of indole-selenide compounds. We also provide perspectives regarding the challenges in indole-selenide-based medicinal chemistry and future research directions.
DOI: 10.6084/m9.figshare.30073277
title: Half-life prediction of central nervous system (CNS) small molecules in humans using gradient tree boosting

description: To develop a machine learning (ML) model for early-stage prediction of human half-life of oral central nervous system (CNS) drugs and to establish a curated dataset, including key <i>in</i> <i>vitro</i> and <i>in</i> <i>vivo</i> data, to support future modeling efforts. Human and rat half-life, plasma protein binding (PPB), and liver microsomal clearance (LM) data for 76 diverse CNS drugs and candidates were obtained from public sources or evaluated at WuXi AppTec. Gradient tree boosting (GTB) models were constructed using ChemAxon’s Trainer Engine. Feature importance was assessed, and model performance was evaluated on an external validation set. The best-performing model achieved 82.4% of predictions within two-fold of observed values, with a coefficient of determination (R<sup>2</sup>) of 0.75 and a root mean square error (RMSE) of 0.25. Good generalizability was confirmed using similarity-based data splitting and Y-randomization. Integration of <i>in</i> <i>vitro</i> features, preclinical <i>in</i> <i>vivo</i> data, and physicochemical properties substantially improved predictive performance. Key features driving accurate human half-life prediction were identified. This model demonstrates practical applications for early-stage prediction of human half-life and prioritization of CNS drug candidates. The curated dataset offers a valuable resource to enhance internal databases and advance more robust predictive models.
DOI: 10.6084/m9.figshare.30073277.v1
title: Half-life prediction of central nervous system (CNS) small molecules in humans using gradient tree boosting

description: To develop a machine learning (ML) model for early-stage prediction of human half-life of oral central nervous system (CNS) drugs and to establish a curated dataset, including key <i>in</i> <i>vitro</i> and <i>in</i> <i>vivo</i> data, to support future modeling efforts. Human and rat half-life, plasma protein binding (PPB), and liver microsomal clearance (LM) data for 76 diverse CNS drugs and candidates were obtained from public sources or evaluated at WuXi AppTec. Gradient tree boosting (GTB) models were constructed using ChemAxon’s Trainer Engine. Feature importance was assessed, and model performance was evaluated on an external validation set. The best-performing model achieved 82.4% of predictions within two-fold of observed values, with a coefficient of determination (R<sup>2</sup>) of 0.75 and a root mean square error (RMSE) of 0.25. Good generalizability was confirmed using similarity-based data splitting and Y-randomization. Integration of <i>in</i> <i>vitro</i> features, preclinical <i>in</i> <i>vivo</i> data, and physicochemical properties substantially improved predictive performance. Key features driving accurate human half-life prediction were identified. This model demonstrates practical applications for early-stage prediction of human half-life and prioritization of CNS drug candidates. The curated dataset offers a valuable resource to enhance internal databases and advance more robust predictive models.
DOI: 10.6084/m9.figshare.30146476.v1
title: Identification of KRAS mutants (G12C, G12D, and G12V) inhibitors

description: To identify and validate novel small-molecule inhibitors targeting KRAS G12C, G12D, and G12V mutants through a structure-based drug design and experimental approach. We employed molecular docking, molecular dynamics (MD) simulations, MM-PBSA binding free energy calculations, and principal component analysis (PCA) to screen and evaluate potential inhibitors targeting the Switch-II pocket of KRAS mutants. Top-ranking compounds were experimentally validated using Bio-Layer Interferometry (BLI) for binding affinity and MTT assays to assess anticancer activity in breast and lung cancer cell lines. Compound C797–1505 showed strong binding to KRAS G12V (Dissociation constant (KD) = 141 µM), outperforming the reference Sotorasib (KD = 345 µM). C190–0346 displayed weak affinity toward KRAS G12C. MTT assays revealed that C797–1505 reduced breast cancer cell viability (Half-maximal Inhibitory Concentration (IC50) = 43.51 µM), while both compounds demonstrated significant cytotoxicity against lung cancer cells (IC50 = 18.78 µM and 22.93 µM, respectively). Our integrated computational and experimental strategies successfully identified selective KRAS mutant inhibitors with promising anticancer activity, particularly against G12V and G12C driven tumors. These findings support further development and preclinical evaluation of these compounds as targeted therapeutics.
DOI: 10.6084/m9.figshare.30135011
title: Organotellurium(IV) complexes disrupt microbes via quantum insights into antioxidant and antimicrobial activity

description: This study aimed to synthesize and characterize novel thiophene-based Schiff base organotellurium(IV) complexes and evaluate their antioxidant and antimicrobial potential through combined experimental and computational approaches. The Schiff base ligand (3MTCPT) and its tellurium(IV) complexes (7a–7f) were synthesized and characterized using FT-IR, UV-Vis, NMR, mass spectrometry, SEM-EDAX, and powder-XRD. Computational studies included Density Functional Theory (DFT), molecular docking, molecular dynamics (MD) simulations, pharmacophore modeling, and ADMET predictions. Antioxidant activity was assessed by the DPPH assay, while antimicrobial efficacy was tested against bacterial (<i>E. coli, P. aeruginosa, S. aureus, B. subtilis</i>) and fungal (<i>C. albicans, A. niger</i>) strains. DFT calculations (B3LYP/def2-TZVP) revealed reduced HOMO–LUMO band gaps for the complexes (1.7–2.1 eV) compared with the free ligand (3.47 eV), confirming enhanced reactivity. Complex <b>7d</b> exhibited strong antioxidant activity (IC₅₀ = 68.56 µg/mL), comparable to ascorbic acid, while complex <b>7f</b> showed potent antibacterial activity (MIC = 25 µg/mL against <i>E. coli</i>), supported by favorable docking interactions (−151.51 kcal/mol) and MD stability. ADMET analysis predicted favorable pharmacokinetics.   The organotellurium(IV) complexes demonstrated significant antioxidant and antimicrobial activities, validated experimentally and theoretically, highlighting their potential as next-generation organometallic therapeutics.
DOI: 10.6084/m9.figshare.30135011.v1
title: Organotellurium(IV) complexes disrupt microbes via quantum insights into antioxidant and antimicrobial activity

description: This study aimed to synthesize and characterize novel thiophene-based Schiff base organotellurium(IV) complexes and evaluate their antioxidant and antimicrobial potential through combined experimental and computational approaches. The Schiff base ligand (3MTCPT) and its tellurium(IV) complexes (7a–7f) were synthesized and characterized using FT-IR, UV-Vis, NMR, mass spectrometry, SEM-EDAX, and powder-XRD. Computational studies included Density Functional Theory (DFT), molecular docking, molecular dynamics (MD) simulations, pharmacophore modeling, and ADMET predictions. Antioxidant activity was assessed by the DPPH assay, while antimicrobial efficacy was tested against bacterial (<i>E. coli, P. aeruginosa, S. aureus, B. subtilis</i>) and fungal (<i>C. albicans, A. niger</i>) strains. DFT calculations (B3LYP/def2-TZVP) revealed reduced HOMO–LUMO band gaps for the complexes (1.7–2.1 eV) compared with the free ligand (3.47 eV), confirming enhanced reactivity. Complex <b>7d</b> exhibited strong antioxidant activity (IC₅₀ = 68.56 µg/mL), comparable to ascorbic acid, while complex <b>7f</b> showed potent antibacterial activity (MIC = 25 µg/mL against <i>E. coli</i>), supported by favorable docking interactions (−151.51 kcal/mol) and MD stability. ADMET analysis predicted favorable pharmacokinetics.   The organotellurium(IV) complexes demonstrated significant antioxidant and antimicrobial activities, validated experimentally and theoretically, highlighting their potential as next-generation organometallic therapeutics.
DOI: 10.6084/m9.figshare.30146476
title: Identification of KRAS mutants (G12C, G12D, and G12V) inhibitors

description: To identify and validate novel small-molecule inhibitors targeting KRAS G12C, G12D, and G12V mutants through a structure-based drug design and experimental approach. We employed molecular docking, molecular dynamics (MD) simulations, MM-PBSA binding free energy calculations, and principal component analysis (PCA) to screen and evaluate potential inhibitors targeting the Switch-II pocket of KRAS mutants. Top-ranking compounds were experimentally validated using Bio-Layer Interferometry (BLI) for binding affinity and MTT assays to assess anticancer activity in breast and lung cancer cell lines. Compound C797–1505 showed strong binding to KRAS G12V (Dissociation constant (KD) = 141 µM), outperforming the reference Sotorasib (KD = 345 µM). C190–0346 displayed weak affinity toward KRAS G12C. MTT assays revealed that C797–1505 reduced breast cancer cell viability (Half-maximal Inhibitory Concentration (IC50) = 43.51 µM), while both compounds demonstrated significant cytotoxicity against lung cancer cells (IC50 = 18.78 µM and 22.93 µM, respectively). Our integrated computational and experimental strategies successfully identified selective KRAS mutant inhibitors with promising anticancer activity, particularly against G12V and G12C driven tumors. These findings support further development and preclinical evaluation of these compounds as targeted therapeutics.
DOI: 10.15468/dl.aek5ju
title: Occurrence Download

description: A dataset containing 2543 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-32.00899 -46.49351,70.99201 -46.49351,70.99201 35.76424,-32.00899 35.76424,-32.00899 -46.49351))",
 "TaxonKey is Sorindeia grandifolia"
 ]
}

 The dataset includes 2543 records from 66 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015295-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kbu77m
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "Year is greater than or equal to 2000",
 "Year is less than or equal to 2025",
 "Geometry POLYGON ((132.3165 33.45177, 132.3006 33.47409, 132.2466 33.4373, 132.4119 33.4373, 132.4154 33.44285, 132.3844 33.44231, 132.4201 33.46212, 132.3511 33.48769, 132.3165 33.45177), (132.3656 33.43765, 132.3639 33.43989, 132.3689 33.43983, 132.3656 33.43765), (132.3626 33.45685, 132.3626 33.4563, 132.3608 33.45681, 132.3626 33.45685), (132.349 33.45275, 132.3435 33.45401, 132.3456 33.45828, 132.349 33.45275))",
 "TaxonKey is Archaea"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015296-250914085247600/datasets/export for details.
DOI: 10.5284/1093325
title: Reports from Archaeological Watching Brief SOU1718 on Street Works in French Street, Southampton, 2016

description: This collection comprises the Written Scheme of Investigation and Report from an archaeological watching brief carried out by Southampton City Council Archaeology Unit on groundworks for street works in French Street, Southampton, in 2016.
DOI: 10.5281/zenodo.17153679
title: Multi-scale coupling mechanisms and cascade-effect prevention and control of freeze-thaw fragmentation in black soil based on ice lens growth dynamics
DOI: 10.5281/zenodo.17153680
title: Multi-scale coupling mechanisms and cascade-effect prevention and control of freeze-thaw fragmentation in black soil based on ice lens growth dynamics
DOI: 10.5281/zenodo.17145203
title: MP_processing_workspace

description: This is the necessary data for running the MP_processing pipeline for the paper "Expanding the metaproteome: enhancing smORF prediction for ultra-deep detection of smORF-encoded proteins in the human gut microbiome".
DOI: 10.5281/zenodo.17145204
title: MP_processing_workspace

description: This is the necessary data for running the MP_processing pipeline for the paper "Expanding the metaproteome: enhancing smORF prediction for ultra-deep detection of smORF-encoded proteins in the human gut microbiome".
DOI: 10.15468/dl.9tqaa4
title: Occurrence Download

description: A dataset containing 1919 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "Year is greater than or equal to 2000",
 "Year is less than or equal to 2025",
 "Geometry POLYGON ((133.5636 33.497, 133.5767 33.4979, 133.3919 33.4373, 133.9709 33.4373, 133.9591 33.44208, 133.9336 33.48769, 133.7278 33.53871, 133.5643 33.50109, 133.5751 33.54019, 133.567 33.57422, 133.5289 33.5709, 133.5649 33.55145, 133.5441 33.55657, 133.5094 33.55224, 133.4767 33.5793, 133.4841 33.55857, 133.4904 33.55355, 133.5084 33.5513, 133.5552 33.55328, 133.547 33.51718, 133.5636 33.497), (133.5639 33.55058, 133.5655 33.55011, 133.5646 33.54208, 133.5639 33.55058), (133.5584 33.52267, 133.5583 33.52166, 133.5575 33.52249, 133.5584 33.52267), (133.552 33.5205, 133.5536 33.52113, 133.5537 33.52061, 133.552 33.5205), (133.5507 33.52104, 133.5515 33.52042, 133.5511 33.52042, 133.5507 33.52104), (133.4411 33.44482, 133.4475 33.44806, 133.447 33.4469, 133.4411 33.44482))",
 "TaxonKey is Animalia"
 ]
}

 The dataset includes 1919 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015297-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vh7rd7
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is Austria",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015299-250914085247600/datasets/export for details.
DOI: 10.15468/dl.b6x5mu
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is Bulgaria",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015300-250914085247600/datasets/export for details.
DOI: 10.15468/dl.nf5c5c
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is Croatia",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015301-250914085247600/datasets/export for details.
DOI: 10.15468/dl.gf63ax
title: Occurrence Download

description: A dataset listing the 1786 species recorded in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Mammalia"
 ]
}

 The dataset's 1786 records were derived from 154 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015268-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fyfy27
title: Occurrence Download

description: A dataset containing 216721 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "HasCoordinate is true",
 "Year is 2013"
 ]
}

 The dataset includes 216721 records from 254 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015210-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ybpe4r
title: Occurrence Download

description: A dataset containing 16 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Cyprinodon julimes)",
 "BasisOfRecord is one of (Specimen, Literature Occurrence, Human Observation, Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1991",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 16 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015303-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4rwnck
title: Occurrence Download

description: A dataset containing 1758 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "Year is greater than or equal to 2000",
 "Year is less than or equal to 2025",
 "Geometry POLYGON ((133.5636 33.497, 133.5767 33.4979, 133.3919 33.4373, 133.9709 33.4373, 133.9591 33.44208, 133.9336 33.48769, 133.7278 33.53871, 133.5643 33.50109, 133.5751 33.54019, 133.567 33.57422, 133.5289 33.5709, 133.5649 33.55145, 133.5441 33.55657, 133.5094 33.55224, 133.4767 33.5793, 133.4841 33.55857, 133.4904 33.55355, 133.5084 33.5513, 133.5552 33.55328, 133.547 33.51718, 133.5636 33.497), (133.5639 33.55058, 133.5655 33.55011, 133.5646 33.54208, 133.5639 33.55058), (133.5584 33.52267, 133.5583 33.52166, 133.5575 33.52249, 133.5584 33.52267), (133.552 33.5205, 133.5536 33.52113, 133.5537 33.52061, 133.552 33.5205), (133.5507 33.52104, 133.5515 33.52042, 133.5511 33.52042, 133.5507 33.52104), (133.4411 33.44482, 133.4475 33.44806, 133.447 33.4469, 133.4411 33.44482))",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 1758 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015304-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9yvjbf
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "Year is greater than or equal to 2000",
 "Year is less than or equal to 2025",
 "Geometry POLYGON ((133.5636 33.497, 133.5767 33.4979, 133.3919 33.4373, 133.9709 33.4373, 133.9591 33.44208, 133.9336 33.48769, 133.7278 33.53871, 133.5643 33.50109, 133.5751 33.54019, 133.567 33.57422, 133.5289 33.5709, 133.5649 33.55145, 133.5441 33.55657, 133.5094 33.55224, 133.4767 33.5793, 133.4841 33.55857, 133.4904 33.55355, 133.5084 33.5513, 133.5552 33.55328, 133.547 33.51718, 133.5636 33.497), (133.5639 33.55058, 133.5655 33.55011, 133.5646 33.54208, 133.5639 33.55058), (133.5584 33.52267, 133.5583 33.52166, 133.5575 33.52249, 133.5584 33.52267), (133.552 33.5205, 133.5536 33.52113, 133.5537 33.52061, 133.552 33.5205), (133.5507 33.52104, 133.5515 33.52042, 133.5511 33.52042, 133.5507 33.52104), (133.4411 33.44482, 133.4475 33.44806, 133.447 33.4469, 133.4411 33.44482))",
 "TaxonKey is Bacteria"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015305-250914085247600/datasets/export for details.
DOI: 10.15468/dl.jra2qg
title: Occurrence Download

description: A dataset containing 19 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is Portugal",
 "HasCoordinate is true"
 ]
}

 The dataset includes 19 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015307-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8kgjn6
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is France",
 "HasCoordinate is true"
 ]
}

 The dataset includes 2 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015306-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hf2y4w
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Acalypha virginica",
 "Country is Slovenia",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015308-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jy9g6h
title: Occurrence Download

description: A dataset containing 7894 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Procambarus clarkii, Procambarus virginalis, Procambarus acutus, Faxonius limosus, Pacifastacus leniusculus, Faxonius virilis, Faxonius immunis, Faxonius juvenilis, Faxonius rusticus, Pontastacus leptodactylus)",
 "Country is one of (Belgium)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 7894 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015309-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hbhdpb
title: Occurrence Download

description: A dataset containing 99 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Occurrence evidence",
 "Country is Mexico",
 "TaxonKey is Nymphaea gracilis"
 ]
}

 The dataset includes 99 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015310-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.