Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 2125
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Editorial: Machine Learning in Bio-cheminformaticsMerz, Kenneth M. / Wei, Guo-Wei / Zhu, Feng et al. | 2024
- 2129
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Applications of Free-Energy Calculations to Biomolecular Processes. A CollectionCournia, Zoe / Chipot, Christophe et al. | 2024
- 2132
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ChatGPT Generated Content and Similarity Index in ChemistryKirtania, Deep Kumar et al. | 2024
- 2136
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AlvaBuilder: A Software for De Novo Molecular DesignMauri, Andrea / Bertola, Matteo et al. | 2024
- 2143
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Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock ApproachRoggia, Michele / Natale, Benito / Amendola, Giorgio et al. | 2024
- 2150
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SerotoninAI: Serotonergic System Focused, Artificial Intelligence-Based Application for Drug DiscoveryŁapińska, Natalia / Pacławski, Adam / Szlęk, Jakub et al. | 2024
- 2158
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Application of Artificial Intelligence in Drug–Drug Interactions Prediction: A ReviewZhang, Yuanyuan / Deng, Zengqian / Xu, Xiaoyu et al. | 2024
- 2174
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Deep Generative Models in De Novo Drug Molecule GenerationPang, Chao / Qiao, Jianbo / Zeng, Xiangxiang et al. | 2024
- 2195
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Substituted Oligosaccharides as Protein Mimics: Deep Learning Free Energy LandscapesBouvier, Benjamin et al. | 2024
- 2205
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PLANET: A Multi-objective Graph Neural Network Model for Protein–Ligand Binding Affinity PredictionZhang, Xiangying / Gao, Haotian / Wang, Haojie et al. | 2024
- 2221
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RPI-EDLCN: An Ensemble Deep Learning Framework Based on Capsule Network for ncRNA–Protein Interaction PredictionLi, Xiaoyi / Qu, Wenyan / Yan, Jing et al. | 2024
- 2236
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MolSHAP: Interpreting Quantitative Structure–Activity Relationships Using Shapley Values of R‑GroupsTian, Tingzhong / Li, Shuya / Fang, Meng et al. | 2024
- 2250
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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs EnergyFerraz-Caetano, José / Teixeira, Filipe / Cordeiro, M. Natália D. S. et al. | 2024
- 2263
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Water Network-Augmented Two-State Model for Protein–Ligand Binding Affinity PredictionQu, Xiaoyang / Dong, Lina / Luo, Ding et al. | 2024
- 2275
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VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small MoleculesDi Stefano, Miriana / Galati, Salvatore / Piazza, Lisa et al. | 2024
- 2290
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APIPred: An XGBoost-Based Method for Predicting Aptamer–Protein InteractionsFang, Zheng / Wu, Zhongqi / Wu, Xinbo et al. | 2024
- 2302
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Deep-Cloud: A Deep Neural Network-Based Approach for Analyzing Differentially Expressed Genes of RNA-seq DataZhou, Ying / Qi, Ting / Pan, Min et al. | 2024
- 2311
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A Comparative Analysis of Data Synthesis Techniques to Improve Classification Accuracy of Raman Spectroscopy DataFlanagan, Aaron R. / Glavin, Frank G. et al. | 2024
- 2323
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graphLambda: Fusion Graph Neural Networks for Binding Affinity PredictionMqawass, Ghaith / Popov, Petr et al. | 2024
- 2331
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MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary InformationHeyndrickx, Wouter / Mervin, Lewis / Morawietz, Tobias et al. | 2024
- 2345
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De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian OptimizationMatsukiyo, Yuki / Yamanaka, Chikashige / Yamanishi, Yoshihiro et al. | 2024
- 2356
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MetalHawk: Enhanced Classification of Metal Coordination Geometries by Artificial Neural NetworksSgueglia, Gianmattia / Vrettas, Michail D. / Chino, Marco et al. | 2024
- 2368
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BrainPepPass: A Framework Based on Supervised Dimensionality Reduction for Predicting Blood-Brain Barrier-Penetrating Peptidesde Oliveira, Ewerton Cristhian Lima / Hirmz, Hannah / Wynendaele, Evelien et al. | 2024
- 2383
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Explainable Graph Neural Networks with Data Augmentation for Predicting pK a of C–H AcidsAn, Hongle / Liu, Xuyang / Cai, Wensheng et al. | 2024
- 2393
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AMPpred-MFA: An Interpretable Antimicrobial Peptide Predictor with a Stacking Architecture, Multiple Features, and Multihead AttentionLi, Changjiang / Zou, Quan / Jia, Cangzhi et al. | 2024
- 2405
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PLPCA: Persistent Laplacian-Enhanced PCA for Microarray Data AnalysisCottrell, Sean / Wang, Rui / Wei, Guo-Wei et al. | 2024
- 2421
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MIST-CF: Chemical Formula Inference from Tandem Mass SpectraGoldman, Samuel / Xin, Jiayi / Provenzano, Joules et al. | 2024
- 2432
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DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual ScreeningKim, Hyeongwoo / Lee, Kyunghoon / Kim, Chansu et al. | 2024
- 2445
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Identifying Human miRNA Target Sites via Learning the Interaction Patterns between miRNA and mRNA SegmentsYang, Tzu-Hsien / Chen, Jhih-Cheng / Lee, Yuan-Han et al. | 2024
- 2454
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A High-Quality Data Set of Protein–Ligand Binding Interactions Via Comparative Complex Structure ModelingLi, Xuelian / Shen, Cheng / Zhu, Hui et al. | 2024
- 2467
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Excito-repellent and Pesticide-Likeness Properties of Essential Oils on Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae)Comelli, Nieves C. / Diez, Patricia A. / Rodríguez, María R. et al. | 2024
- 2488
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BigBind: Learning from Nonstructural Data for Structure-Based Virtual ScreeningBrocidiacono, Michael / Francoeur, Paul / Aggarwal, Rishal et al. | 2024
- 2496
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From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity PredictionGorantla, Rohan / Kubincová, Alžbeta / Weiße, Andrea Y. et al. | 2024
- 2508
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Interpretable Perturbator for Variable Selection in near-Infrared Spectral AnalysisDuan, Chaoshu / Liu, Xuyang / Cai, Wensheng et al. | 2024
- 2515
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Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity PredictionArab, Issar / Egghe, Kristof / Laukens, Kris et al. | 2024
- 2528
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Prediction of Cytochrome P450 Inhibition Using a Deep Learning Approach and Substructure Pattern RecognitionChen, Zhaoyang / Zhang, Le / Zhang, Pei et al. | 2024
- 2539
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HyperPCM: Robust Task-Conditioned Modeling of Drug–Target InteractionsSvensson, Emma / Hoedt, Pieter-Jan / Hochreiter, Sepp et al. | 2024
- 2554
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DiffDec: Structure-Aware Scaffold Decoration with an End-to-End Diffusion ModelXie, Junjie / Chen, Sheng / Lei, Jinping et al. | 2024
- 2565
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Andrographolide: A Diterpenoid from Cymbopogon schoenanthus Identified as a New Hit Compound against Trypanosoma cruzi Using Machine Learning and Experimental ApproachesBarbosa, Henrique / Espinoza, Gabriel Zarzana / Amaral, Maiara et al. | 2024
- 2577
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CFSSynergy: Combining Feature-Based and Similarity-Based Methods for Drug Synergy PredictionRafiei, Fatemeh / Zeraati, Hojjat / Abbasi, Karim et al. | 2024
- 2586
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Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine LearningKapuścińska, Katarzyna / Dukała, Zofia / Doha, Mekhola et al. | 2024
- 2594
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HydraProt: A New Deep Learning Tool for Fast and Accurate Prediction of Water Molecule Positions for Protein StructuresZamanos, Andreas / Ioannakis, George / Emiris, Ioannis Z. et al. | 2024
- 2612
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Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library DockingMarin, Egor / Kovaleva, Margarita / Kadukova, Maria et al. | 2024
- 2624
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Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data ModelingWhitehead, Thomas M. / Strickland, Joel / Conduit, Gareth J. et al. | 2024
- 2637
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Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with AttentionSmith, Zachary / Strobel, Michael / Vani, Bodhi P. et al. | 2024
- 2645
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Predicting Binding Energies and Electronic Properties of Boron Nitride Fullerenes Using a Graph Convolutional NetworkSai, Linwei / Fu, Li / Zhao, Jijun et al. | 2024
- 2654
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MRNDR: Multihead Attention-Based Recommendation Network for Drug RepurposingFeng, Xin / Ma, Zhansen / Yu, Cuinan et al. | 2024
- 2670
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Building a Kokumi Database and Machine Learning-Based Prediction: A Systematic Computational Study on Kokumi AnalysisHe, Yi / Liu, Kaifeng / Yu, Xiangyu et al. | 2024
- 2681
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Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase VariantsVenanzi, Niccolo Alberto Elia / Basciu, Andrea / Vargiu, Attilio Vittorio et al. | 2024
- 2695
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Compound Activity Prediction with Dose-Dependent Transcriptomic Profiles and Deep LearningGodinez, William J. / Trifonov, Vladimir / Fang, Bin et al. | 2024
- 2705
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MLDSPP: Bacterial Promoter Prediction Tool Using DNA Structural Properties with Machine Learning and Explainable AIPaul, Subhojit / Olymon, Kaushika / Martinez, Gustavo Sganzerla et al. | 2024
- 2720
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MOINER: A Novel Multiomics Early Integration Framework for Biomedical Classification and Biomarker DiscoveryZhang, Wei / Mou, Minjie / Hu, Wei et al. | 2024
- 2733
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Transformer-Based Molecular Generative Model for Antiviral Drug DesignMao, Jiashun / Wang, Jianmin / Zeb, Amir et al. | 2024
- 2746
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Opinion Mining by Convolutional Neural Networks for Maximizing Discoverability of NanomaterialsXie, Tong / Wan, Yuwei / Wang, Haoran et al. | 2024
- 2760
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Temperature-Dependent Density and Viscosity Prediction for Hydrocarbons: Machine Learning and Molecular Dynamics SimulationsPanwar, Pawan / Yang, Quanpeng / Martini, Ashlie et al. | 2024
- 2775
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Integrating Mechanistic and Toxicokinetic Information in Predictive Models of CholestasisRodríguez-Belenguer, Pablo / Mangas-Sanjuan, Victor / Soria-Olivas, Emilio et al. | 2024
- 2789
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Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVEVani, Bodhi P. / Aranganathan, Akashnathan / Tiwary, Pratyush et al. | 2024
- 2798
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An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction StrategyWang, Rui / Zhou, Zhecheng / Wu, Xiaonan et al. | 2024
- 2807
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CACPP: A Contrastive Learning-Based Siamese Network to Identify Anticancer Peptides Based on Sequence OnlyYang, Xuetong / Jin, Junru / Wang, Ruheng et al. | 2024
- 2817
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NAFLDkb: A Knowledge Base and Platform for Drug Development against Nonalcoholic Fatty Liver DiseaseXu, Tingjun / Gao, Wenxing / Zhu, Lixin et al. | 2024
- 2829
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Preprocessing of Single Cell RNA Sequencing Data Using Correlated Clustering and ProjectionHozumi, Yuta / Tanemura, Kiyoto Aramis / Wei, Guo-Wei et al. | 2024
- 2839
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SDBA: Score Domain-Based Attention for DNA N4-Methylcytosine Site Prediction from MultiperspectivesXin, Ruihao / Zhang, Fan / Zheng, Jiaxin et al. | 2024
- 2854
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AttenSyn: An Attention-Based Deep Graph Neural Network for Anticancer Synergistic Drug Combination PredictionWang, Tianshuo / Wang, Ruheng / Wei, Leyi et al. | 2024
- 2863
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HOPEXGB: A Consensual Model for Predicting miRNA/lncRNA-Disease Associations Using a Heterogeneous Disease-miRNA-lncRNA Information NetworkHe, Jian / Li, Menglong / Qiu, Jiangguo et al. | 2024
- 2878
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MMDTA: A Multimodal Deep Model for Drug-Target Affinity with a Hybrid Fusion StrategyZhong, Kai-Yang / Wen, Meng-Liang / Meng, Fan-Fang et al. | 2024
- 2889
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miPEPPred-FRL: A Novel Method for Predicting Plant MiRNA-Encoded Peptides Using Adaptive Feature Representation LearningLi, Haibin / Meng, Jun / Wang, Zhaowei et al. | 2024
- 2901
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Accurate and Fast Prediction of Intrinsically Disordered Protein by Multiple Protein Language Models and Ensemble LearningXu, Shijie / Onoda, Akira et al. | 2024
- 2912
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ML-NPI: Predicting Interactions between Noncoding RNA and Protein Based on Meta-Learning in a Large-Scale Dynamic GraphWang, Tao / Wang, Wentao / Jiang, Xin et al. | 2024
- 2921
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Can Pretrained Models Really Learn Better Molecular Representations for AI-Aided Drug Discovery?Zhang, Ziqiao / Bian, Yatao / Xie, Ailin et al. | 2024