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A systematic literature review for the prediction of anticancer drug response using various machine‐learning and deep‐learning techniques

Chemical biology & drug design, 2023-01, Vol.101 (1), p.175-194

2023

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Accurate Protein pK a Prediction with Physical Organic Chemistry Guided 3D Protein Representation

Journal of chemical information and modeling, 2024-06, Vol.64 (11), p.4410-4418

2024

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Explainable Graph Neural Networks with Data Augmentation for Predicting pK a of C–H Acids

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2383-2392

2024

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Basis for Accurate Protein pK a Prediction with Machine Learning

Journal of chemical information and modeling, 2023-05, Vol.63 (10), p.2936-2947

2023

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Unified Deep Learning Model for Multitask Reaction Predictions with Explanation

Journal of chemical information and modeling, 2022-03, Vol.62 (6), p.1376-1387

2022

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Deep Learning: A Beginners' Guide

Meedeniya, Dulani

1st, 2024

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Exposing the Limitations of Molecular Machine Learning with Activity Cliffs

Journal of chemical information and modeling, 2022-12, Vol.62 (23), p.5938-5951

2022

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Automated Chemical Reaction Extraction from Scientific Literature

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2035-2045

2022

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Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1583-1592

2021

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DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Journal of chemical information and modeling, 2022-11, Vol.62 (21), p.5069-5079

2022

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PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool

Journal of chemical information and modeling, 2021-08, Vol.61 (8), p.3835-3845

2021

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Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature

Journal of chemical information and modeling, 2021-11, Vol.61 (11), p.5395-5413

2021

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Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

Journal of chemical information and modeling, 2022-09, Vol.62 (18), p.4351-4360

2022

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Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast

Journal of chemical information and modeling, 2022-06, Vol.62 (11), p.2713-2725

2022

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Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.433-446

2022

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AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology

Journal of chemical information and modeling, 2024-07, Vol.64 (14), p.5480-5491

2024

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Deep Learning-Based Imbalanced Data Classification for Drug Discovery

Journal of chemical information and modeling, 2020-09, Vol.60 (9), p.4180-4190

Korkmaz, Selçuk

2020

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pdCSM-PPI: Using Graph-Based Signatures to Identify Protein–Protein Interaction Inhibitors

Journal of chemical information and modeling, 2021-11, Vol.61 (11), p.5438-5445

2021

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Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3273-3284

2021

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Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

Journal of chemical information and modeling, 2020-08, Vol.60 (8), p.3770-3780

2020

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Sentiment analysis of multi social media using machine and deep learning models: a review

Multimedia tools and applications, 2024-04

2024

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Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design

Journal of chemical information and modeling, 2020-09, Vol.60 (9), p.4200-4215

2020

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Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning

Journal of chemical information and modeling, 2021-03, Vol.61 (3), p.1066-1082

2021

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Isometric Stratified Ensembles: A Partial and Incremental Adaptive Applicability Domain and Consensus-Based Classification Strategy for Highly Imbalanced Data Sets with Application to Colloidal Aggregation

Journal of chemical information and modeling, 2022-04, Vol.62 (8), p.1849-1862

2022

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GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2623-2640

2021

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A systematic literature review for the prediction of anticancer drug response using various machine‐learning and deep‐learning techniques

Accurate Protein pK a Prediction with Physical Organic Chemistry Guided 3D Protein Representation

Explainable Graph Neural Networks with Data Augmentation for Predicting pK a of C–H Acids

Basis for Accurate Protein pK a Prediction with Machine Learning

Unified Deep Learning Model for Multitask Reaction Predictions with Explanation

Deep Learning: A Beginners' Guide

Exposing the Limitations of Molecular Machine Learning with Activity Cliffs

Automated Chemical Reaction Extraction from Scientific Literature

Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool

Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology

Deep Learning-Based Imbalanced Data Classification for Drug Discovery

pdCSM-PPI: Using Graph-Based Signatures to Identify Protein–Protein Interaction Inhibitors

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

Sentiment analysis of multi social media using machine and deep learning models: a review

Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design

Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning

Isometric Stratified Ensembles: A Partial and Incremental Adaptive Applicability Domain and Consensus-Based Classification Strategy for Highly Imbalanced Data Sets with Application to Colloidal Aggregation

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

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