AIMC Journal:
Journal of chemical information and modeling

Showing 211 to 220 of 934 articles

Multitask Learning on Graph Convolutional Residual Neural Networks for Screening of Multitarget Anticancer Compounds.

Journal of chemical information and modeling Aug 28, 2024
Recently, various modern experimental screening pipelines and assays have been developed to find promising anticancer drug candidates. However, it is time-consuming and almost infeasible to screen an immense number of compounds for anticancer activit...
Neural Networks, Computer Humans Neoplasms Drug Screening Assays, Antitumor Machine Learning Antineoplastic Agents Drug Evaluation, Preclinical
View on PubMed DOI

Conformations of KRAS4B Affected by Its Partner Binding and G12C Mutation: Insights from GaMD Trajectory-Image Transformation-Based Deep Learning.

Journal of chemical information and modeling Aug 28, 2024
Binding of partners and mutations highly affects the conformational dynamics of KRAS4B, which is of significance for deeply understanding its function. Gaussian accelerated molecular dynamics (GaMD) simulations followed by deep learning (DL) and prin...
Proto-Oncogene Proteins p21(ras) Protein Binding Principal Component Analysis Protein Conformation Humans Mutation Normal Distribution Deep Learning Molecular Dynamics Simulation
View on PubMed DOI

Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure.

Journal of chemical information and modeling Aug 28, 2024
We present a computational scheme for predicting the ligands that bind to a pocket of a known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant to rotations, translations, and permutati...
Proteins Models, Molecular Molecular Structure Ligands Algorithms Protein Binding Machine Learning Protein Conformation Small Molecule Libraries Binding Sites
View on PubMed DOI

SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.

Journal of chemical information and modeling Aug 23, 2024
Artificial intelligence (AI) has emerged as a pivotal force in enhancing productivity across various sectors, with its impact being profoundly felt within the pharmaceutical and biotechnology domains. Despite AI's rapid adoption, its integration into...
Anti-HIV Agents Quantum Theory Artificial Intelligence Deep Learning Molecular Docking Simulation Humans Drug Design Drug Discovery
View on PubMed DOI

RLSynC: Offline-Online Reinforcement Learning for Synthon Completion.

Journal of chemical information and modeling Aug 18, 2024
Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semitemplate-based retrosynthesis methods, which imitate the reverse logic of synthesis reactions, first predict the reaction centers...
Machine Learning Chemistry Techniques, Synthetic
View on PubMed DOI

MGNDTI: A Drug-Target Interaction Prediction Framework Based on Multimodal Representation Learning and the Gating Mechanism.

Journal of chemical information and modeling Aug 13, 2024
Drug-Target Interaction (DTI) prediction facilitates acceleration of drug discovery and promotes drug repositioning. Most existing deep learning-based DTI prediction methods can better extract discriminative features for drugs and proteins, but they ...
Proteins Pharmaceutical Preparations Drug Discovery Deep Learning Caenorhabditis elegans Humans Animals
View on PubMed DOI

Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years.

Journal of chemical information and modeling Aug 13, 2024
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and molecular...
Drug Discovery Deep Learning Machine Learning
View on PubMed DOI

MCNN_MC: Computational Prediction of Mitochondrial Carriers and Investigation of Bongkrekic Acid Toxicity Using Protein Language Models and Convolutional Neural Networks.

Journal of chemical information and modeling Aug 12, 2024
Mitochondrial carriers (MCs) are essential proteins that transport metabolites across mitochondrial membranes and play a critical role in cellular metabolism. ADP/ATP (adenosine diphosphate/adenosine triphosphate) is one of the most important carrier...
Bongkrekic Acid Mitochondrial ADP, ATP Translocases Neural Networks, Computer Computational Biology Models, Molecular Mitochondria Humans
View on PubMed DOI

NJmat: Data-Driven Machine Learning Interface to Accelerate Material Design.

Journal of chemical information and modeling Aug 12, 2024
Machine learning techniques have significantly transformed the way materials scientists conduct research. However, the widespread deployment of machine learning software in daily experimental and simulation research for materials and chemical design ...
User-Computer Interface Machine Learning Software
View on PubMed DOI

High-Throughput Screening and Prediction of Nucleophilicity of Amines Using Machine Learning and DFT Calculations.

Journal of chemical information and modeling Aug 8, 2024
Nucleophilic index () as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an value exceeding 4.0 eV, rendering them potential...
Machine Learning Density Functional Theory Quantitative Structure-Activity Relationship Amines Models, Molecular High-Throughput Screening Assays
View on PubMed DOI
Popular Topics
Popular Journals