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XGBoost, mordred and RDKit for the prediction of glass transition temperature of polymers
Published 2022“…A total of 12 sets of features were generated by RDKit and Mordred as inputs for XGBoost to predict Tg. The scoring metrics from the Scikit-learn and Numpy libraries showed that the 2D molecular descriptors of Mordred (Mordred-2D) and the Extended-Connectivity Fingerprint with a diameter of 4 bonds (ECFP4) had the best performances. …”
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Student Research Paper -
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« Mordre la machine » : Réhabiliter le low-tech contre les big data
Published 2023-12-01Get full text
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XML-CIMT: Explainable Machine Learning (XML) Model for Predicting Chemical-Induced Mitochondrial Toxicity
Published 2022-12-01Subjects: Get full text
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Curated Database and Preliminary AutoML QSAR Model for 5-HT1A Receptor
Published 2021-10-01Subjects: Get full text
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Comparing the performances of glass transition temperatures prediction : SMILES vs. Molfile
Published 2022“…For Mordred-2D, SMILES generally performed better than .mol files. …”
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Final Year Project (FYP) -
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Graph Neural Network and BERT Model for Antimalarial Drug Predictions Using Plasmodium Potential Targets
Published 2024-02-01“…The performance of BERT-RGCN was further compared with that of Mordred-RGCN to evaluate its effectiveness. The BERT-RGCN and Mordred-RGCN models performed consistently well across different feature combinations, showcasing high accuracy, sensitivity, specificity, MCC, AUROC, and AUPRC values. …”
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Principled Exploration of Bipyridine and Terpyridine Additives to Promote Methylammonium Lead Iodide Perovskite Crystallization
Published 2024“…To combat selection bias and generate hypotheses for future experimental cycles of learning, we featurize candidate additives using Mordred descriptors and compare similarity metrics. …”
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Neural network-based prediction of auto-ignition temperature of ternary mixed liquids
Published 2024-04-01“…The optimal molecular descriptors were calculated and filtered using Mordred software. Twelve mixing rules were proposed for calculating molecular descriptors of mixtures. …”
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Quantitative structure–activity relationship study to predict the antibacterial activity of gemini quaternary ammonium surfactants against Escherichia coli
Published 2022“…After optimizing all structures of these compounds using the ab initio 6-311G basis sets at the Hartree–Fock level theory, the molecular descriptors were calculated using the Mordred program. The genetic algorithm (GA) and multiple linear regressions (MLR) were used for generating two QSAR models with different splitting techniques. …”
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Other -
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New insight into biodegradation mechanism of phenylurea herbicides by cytochrome P450 enzymes: Successive N-demethylation mechanism
Published 2023-12-01“…Two QSAR models are established to predict the energy barriers of the two H-abstraction pathways based on the quantum chemical descriptors and mordred molecular descriptors. The determination coefficient (R2) values of QSAR models are > 0.9, which reveal that the established QSAR models have great predictive capability. …”
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Molecular Recognition and Threshold Prediction Model of Bitterness in Natural Compounds
Published 2022-02-01“…This research used Molecular Operating Environment (MOE), Chemopy and Mordred to generate 2D molecular descriptor to establish bitterness molecular recognition models with Support Vector Machine (SVM) and Random Forests (RF) algorithms. …”
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Pourquoi l’art a-t-il cessé d’être subversif ?
Published 2020-09-01“…Personne ne penserait à mordre la main de celui qui le nourrit. La pandémie de la Covid-19 n’a fait qu’aggraver la situation, avec ses pertes d’emplois et d’investissements, et pire encore, l’attitude de nombreux potentats qui tournent le dos aux demandes du peuple, insensibles à la douleur et à l’oppression de leurs frères.…”
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