AIMC Journal:
Journal of chemical information and modeling

Showing 421 to 430 of 934 articles

A Simple Way to Incorporate Target Structural Information in Molecular Generative Models.

Journal of chemical information and modeling Jun 15, 2023
Deep learning generative models are now being applied in various fields including drug discovery. In this work, we propose a novel approach to include target 3D structural information in molecular generative models for structure-based drug design. Th...
Neural Networks, Computer Drug Design Drug Discovery Proteins Models, Molecular
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Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit.

Journal of chemical information and modeling Jun 14, 2023
Machine learning models are increasingly being utilized to predict outcomes of organic chemical reactions. A large amount of reaction data is used to train these models, which is in stark contrast to how expert chemists discover and develop new react...
Machine Learning Prospective Studies Chemistry Techniques, Synthetic
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Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning.

Journal of chemical information and modeling Jun 12, 2023
Molecular dynamics simulation is an indispensable tool for understanding the collective behavior of atoms and molecules and the phases they form. Statistical mechanics provides accurate routes for predicting macroscopic properties as time-averages ov...
Neural Networks, Computer Temperature Deep Learning Molecular Dynamics Simulation Molecular Conformation
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Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology.

Journal of chemical information and modeling Jun 12, 2023
The recent breakthrough made in the field of three-dimensional (3D) structure prediction by artificial intelligence softwares, such as initially AlphaFold2 (AF2) and RosettaFold (RF) and more recently large Language Models (LLM), has revolutionized t...
Artificial Intelligence Software Biology Crystallography, X-Ray
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Large-Scale Modeling of Sparse Protein Kinase Activity Data.

Journal of chemical information and modeling Jun 9, 2023
Protein kinases are a protein family that plays an important role in several complex diseases such as cancer and cardiovascular and immunological diseases. Protein kinases have conserved ATP binding sites, which when targeted can lead to similar acti...
Machine Learning Protein Processing, Post-Translational Proteins Phosphorylation Protein Kinases
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SAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold.

Journal of chemical information and modeling Jun 5, 2023
Fast and accurate prospective predictions of regioselectivity can significantly reduce the time and resources spent on unproductive transformations in the pharmaceutical industry. Density functional theory (DFT) reaction modeling through transition s...
Machine Learning Prospective Studies Density Functional Theory Workflow Drug Industry
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DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space.

Journal of chemical information and modeling Jun 5, 2023
The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of drug design tools. However, few resources exist that are user-frien...
Machine Learning Software Drug Design Deep Learning
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: A Web Server for Machine Learning-Based Prediction of Protein-Protein and Antibody-Protein Antigen Binding Affinities.

Journal of chemical information and modeling May 26, 2023
Protein-Protein binding affinity reflects the binding strength between the binding partners. The prediction of protein-protein binding affinity is important for elucidating protein functions and also for designing protein-based therapeutics. The geom...
Machine Learning Computers Protein Binding Proteins Amino Acids
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Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective.

Journal of chemical information and modeling May 22, 2023
Absorption, distribution, metabolism, and excretion (ADME), which collectively define the concentration profile of a drug at the site of action, are of critical importance to the success of a drug candidate. Recent advances in machine learning algori...
Humans Machine Learning Algorithms Animals Drug Discovery Rats Random Forest Solubility
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Interpretable Machine Learning Models for Phase Prediction in Polymerization-Induced Self-Assembly.

Journal of chemical information and modeling May 19, 2023
While polymerization-induced self-assembly (PISA) has become a preferred synthetic route toward amphiphilic block copolymer self-assemblies, predicting their phase behavior from experimental design is extremely challenging, requiring time and work-in...
Machine Learning Polymers Linear Models Polymerization
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