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Computational Drug Discovery Methods

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001AI in Pharmacies and Drug Manufacturing: The New FrontierOpenAlexPaperHimanshu AroraJul 23
002The Pharma AI Framework Suite: A Purpose-Built, Evidence-Weighted Methodology for Assessing Organisational Readiness, Prioritising AI Deployment, and Measuring Value Realisation in Pharmaceutical Drug Discovery and DevelopmentOpenAlexPaperR D ChakrabortyJul 22
003The Pharma AI Framework Suite: A Purpose-Built, Evidence-Weighted Methodology for Assessing Organisational Readiness, Prioritising AI Deployment, and Measuring Value Realisation in Pharmaceutical Drug Discovery and DevelopmentOpenAlexPaperR D ChakrabortyJul 22
004Deep Learning for Molecular Property Prediction with Logical Background KnowledgeOpenAlexPaperKai Hodžić, Gustav ŠírJul 20
005Future horizonsOpenAlexPaperJyoti Lalit Joshi, Rachita Joshi et al.Jul 16
006Knowledge-graph attention network ChemFlow identifies modulators of EGFROpenAlexPaperSwarnava Samanta, Gaurava Srivastava et al.Jul 10
007Agentic AI-driven closed-loop analytical systems for autonomous pharmaceutical method development and regulatory-aware analysisOpenAlexPaperAnnasaheb S. Gaikwad, Sonali B.Pawar et al.Jul 8
008Secure and Differentially Private Federated Graph Learning for Molecular Property PredictionOpenAlexPaperYumeng You, Jiaxin ChenJul 8
009M-JEPA:Predictive Self-Supervised Learningfor Molecular Graphs with Scaffold-Shift Evaluation on Tox21OpenAlexPaperKarthik Iyer, Nasser SabarJul 6
010A Multitask Prediction Framework for CircRNAs, Drugs, and Diseases Based on Multi-View Information Integration and Graph Contrastive LearningOpenAlexPaperS Q Wang, Bo Yue et al.Jul 1
011HGGT: Heterogeneous Gated Graph Transformer for Predicting Clinical Trial SuccessOpenAlexPaperLong Qian, Xin Lu et al.Jul 1
012Verifying Quantized GNNs With Readout Is Decidable But Highly IntractableOpenAlexPaperArtem Chernobrovkin, Marco Sälzer et al.Jul 1
013Explainable artificial intelligence reveals divergent learning in pharmacophore-based hierarchical pooling graph neural networksOpenAlexPaperMaria Julia Teja Urrutia, Andrea Mastropietro et al.Jun 29
014An Adaptive Evolutionary Algorithm Based on Multi‐Granularity Search and Application in Feature Selection Problem of Metabolic Stability of Liver MicrosomesOpenAlexPaperYutong Li, Yu Liu et al.Jun 28
015A two-stage framework with contrastive representation learning for drug-disease association prediction under positive-unlabeled learningOpenAlexPaperThi Huong Lan Nguyen, Tho Hoan Pham et al.Jun 26
016What AI tools are used in academic research to identify drug repurposing opportunities?OpenAlexPaperTripdatabaseJun 26
017What AI tools are used in academic research to identify drug repurposing opportunities?OpenAlexPaperTripdatabaseJun 26
018Development and Implementation of an AI System for Generating Clinical Urine Drug Test Sign-OutsOpenAlexPaperNathan Laha, Michael Keebaugh et al.Jun 23
019A quantum mechanics approach to artificial intelligence can improve cancer outcomesOpenAlexPaperMara Johnson-GrohJun 22
020Drug Repurposing via Biomedical Knowledge Graph EmbeddingOpenAlexPaperRhea SankarJun 19
021Balancing optimism versus potential risks of AI-driven drug discoveryOpenAlexPaperJonathan D. HirstJun 18
022The Disagreement Law: A Covariance Decomposition of Architectural Disagreement in Molecular Property Prediction and When It FailsOpenAlexPaperIgor Merlini, Ivan MerliniJun 17
023<p>Nested cross-validation results for predictive models.</p>OpenAlexPaperC Jia, Jianhui An (22617848) et al.Jun 16
024Multimodal Information-Driven Heterogeneous Graph Neural Networks for Protein–Ligand Binding Affinity PredictionOpenAlexPaperBin Yu, Shiyue He et al.Jun 16
025The Disagreement Law: A Covariance Decomposition of Architectural Disagreement in Molecular Property Prediction and When It FailsOpenAlexPaperIgor Merlini, Ivan MerliniJun 15
026The Disagreement Law: A Covariance Decomposition of Architectural Disagreement in Molecular Property Prediction and When It FailsOpenAlexPaperIgor Merlini, Ivan MerliniJun 15
027Artificial Intelligence in Drug DevelopmentOpenAlexPaperShruti Patil*, Srushti Devkule, Vaishnavi Mane, Lija MujawarJun 14
028Artificial Intelligence in Drug DevelopmentOpenAlexPaperShruti Patil*, Srushti Devkule, Vaishnavi Mane, Lija MujawarJun 14
029Systematic AI-Driven Drug Repurposing via Clinical Trial Data Mining: A Framework and Six Cross-Therapeutic Case StudiesOpenAlexPaperVrinda GoteJun 14
030Architectural Disagreement as a Detector of Representation Ambiguity in Molecular Property PredictionOpenAlexPaperIgor Merlini, Ivan MerliniJun 12
031Evaluating the Ability of Large Language Models in Drug-drug Interaction Network Clustering AnalysisOpenAlexPaperYue Chen, Guixia Liu et al.Jun 12
032&lt;b&gt;An AI-Driven Digital Twin Framework for Personalized Drug Response Prediction and Virtual Treatment Simulation&lt;/b&gt;OpenAlexPaperEr.Chetanya Jain, Dr Sumit JainJun 11
033Analysis of the interaction network relationship between drugs using a graph neural networkOpenAlexPaperZhongyi Chai, J L Wang et al.Jun 11
034AI in Drug Discovery: Clinical Failures, Regulatory Reality, and the Validation Crisis Behind the HypeOpenAlexPaperLisa Khairil, Koay Hean Seng Benny et al.Jun 10
035AI in Drug Discovery, Development, and DiagnosticsOpenAlexPaperMayowa Agbi, Samuel Adeniyi Oyegbade et al.Jun 9
036IPM-DTI: An Interaction-Pattern-Driven Multimodal Framework for Drug–Target Interaction Prediction via Knowledge GraphsOpenAlexPaperYao Liu, Yifei Zhou et al.Jun 9
037Machine Learning Prediction of Absorption and Emission: A Unified Approach for Metal–Organic and Organic ChromophoresOpenAlexPaperE. A. Ilin, V. V. Ilina et al.Jun 9
038Application of Artificial Intelligence in Pharmaceutical Drug Design, Drug Development and Healthcare ResearchOpenAlexPaperAshutosh Mishra, Sachchidanand Pathak et al.Jun 4
039A Generative <scp>AI</scp> Framework for Pharmacokinetic Clinical Study Report AuthoringOpenAlexPaperJohn Samuelsson, Samuel Blakeman et al.Jun 1
040AI in pharmacyOpenAlexPaperG Govinda Reddy, Dr. Chaya PJun 1
041FSSM-DDI: Fusion State Space Model for predicting drug-drug interaction using social-media and drug descriptionsOpenAlexPaperShanwen Zhang, Ting Zhang et al.Jun 1
042Decade of AI in Drug Discovery: Hype or Reality?OpenAlexPaperLeela LaroiaMay 30
043DevelopingPredictive Models by Sharing Predictions– An Investigation of a Federated Learning Approach for ADMETPredictionsOpenAlexPaperRajarshi Guha, Wenyi Wang et al.May 29
044Training Strategy Optimization to Mitigate Shortcut Learning in Pan-Cancer Drug Response PredictionOpenAlexPaperKazuki Shimamoto, T ITO et al.May 27
045MolDiff-PEFT: Conditional Molecular Graph Diffusion with Parameter-Efficient Fine-Tuning for Molecular Generation and Property PredictionOpenAlexPaperDina Khalil, Ahmed Nassar et al.May 26
046An Efficient Stacked Lstm-Rnn Model for Predicting Atc Codes in Pharmaceutical Research and Drug Delivery SystemsOpenAlexPaperD. Geetha, M. Sunil Kumar et al.May 23
047Analyzing longitudinal antidiabetic medication patterns: a data-driven clustering frameworkOpenAlexPaperPeng Zhang, Jennifer M. Lobo et al.May 21
048KL-BSS: rethinking optimality for neighbourhood selection in structural equation modelsOpenAlexPaperMing Gao, Wai Ming Tai et al.May 20
049A Review on Artificial Intelligence in PharmacyOpenAlexPaperShishikant Hanmant MasalMay 19
050A multi‐label classification approach for functional data based on conformal prediction bandsOpenAlexPaperSai Hao, Zhouping Li et al.May 18
051Agentic Scientific Machine Learning for Autonomous Model Discovery in Systems PharmacologyOpenAlexPaperNazanin Ahmadi, George Em KarniadakisMay 13
052Artificial Intelligence (AI) In Pharmaceutical Industry (PI)OpenAlexPaperS. Anupriya, N. Anvarsha, P. Kalyani*May 12
053Artificial Intelligence (AI) In Pharmaceutical Industry (PI)OpenAlexPaperS. Anupriya, N. Anvarsha, P. Kalyani*May 12
054Quantum-Enhanced Drug Discovery for Hantavirus Treatment: A Novel Computational Approach Using 135-Qubit IBM Quantum HardwareOpenAlexPaperHussain BillahMay 12
055Quantum-Enhanced Drug Discovery for Hantavirus Treatment: A Novel Computational Approach Using 135-Qubit IBM Quantum HardwareOpenAlexPaperHussain BillahMay 12
056PCR-GP: Prior-Coupled Residual Gaussian Processes for Few-Shot Lipid Nanoparticle FormulationOpenAlexPaperAdrian Kucia, J.E. Sanderson et al.May 11
057A Multimodal Representation Learning Framework for Molecular Graph and NMR Spectrum AlignmentOpenAlexPaperXiao Li, X Wang et al.May 7
058SafeMeds - Drug Interaction PredictorOpenAlexPaperAmeena T Razak, ANOOP R et al.May 6
059Intelligent Drug Inventory Prediction Using OCR and Machine LearningOpenAlexPaperR. M. Gomathi, Satyavarapu Naga Siva Uttej et al.May 4
060Application of artificial intelligence in clinical trials and drug developmentOpenAlexPaperAddepalli Lakshmi Abhishek, Rachna Varma, Shweta AnandMay 3

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