Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models
Fuente:
Wiley Open Access
Saved in:
| Main Authors: | Yuto Iwasaki, Tomoyuki Miyao |
|---|---|
| Format: | Artículo Open Access |
| Published: |
Wiley
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO 2 Separation Membranes
by: Yuto Shino, et al.
Published: (2026)
by: Yuto Shino, et al.
Published: (2026)
Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model
by: Yuto Shino, et al.
Published: (2025)
by: Yuto Shino, et al.
Published: (2025)
Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors
by: Indrasis Dasgupta, et al.
Published: (2026)
by: Indrasis Dasgupta, et al.
Published: (2026)
A Structure‐Informed Atlas of Venom‐Derived Peptides Reveals the Organization of Chemical Space
by: Thaís Caroline Gonçalves, et al.
Published: (2026)
by: Thaís Caroline Gonçalves, et al.
Published: (2026)
Virtual screening of natural products to enhance melanogenosis
by: Colin Bournez, et al.
Published: (2024)
by: Colin Bournez, et al.
Published: (2024)
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe
by: J. Israel Espinoza‐Castañeda, et al.
Published: (2025)
by: J. Israel Espinoza‐Castañeda, et al.
Published: (2025)
Therapeutic Potential of Amyloid‐β Interactors in Rapidly Progressive Alzheimer's Disease—An In Silico Study
by: Sania Saeed, et al.
Published: (2026)
by: Sania Saeed, et al.
Published: (2026)
Prediction of the Appropriate Temperature and Pressure for Polymer Dissolution Using Machine Learning Models
by: Dorsa Dadashi, et al.
Published: (2025)
by: Dorsa Dadashi, et al.
Published: (2025)
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design
by: Gabriel Corrêa Veríssimo, et al.
Published: (2024)
by: Gabriel Corrêa Veríssimo, et al.
Published: (2024)
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners
by: Shilpayan Ghosh, et al.
Published: (2025)
by: Shilpayan Ghosh, et al.
Published: (2025)
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases
by: Carlos D. Ramírez‐Márquez, et al.
Published: (2025)
by: Carlos D. Ramírez‐Márquez, et al.
Published: (2025)
Comparing Explanations of Molecular Machine Learning Models Generated with Different Methods for the Calculation of Shapley Values
by: Alec Lamens, et al.
Published: (2025)
by: Alec Lamens, et al.
Published: (2025)
Spherical GTM: A New Proposition for Visualization of Chemical Data
by: Farah Asgarkhanova, et al.
Published: (2025)
by: Farah Asgarkhanova, et al.
Published: (2025)
Current Insights on Skin Permeability Data and Quantitative Structure‐Property Relationship Modeling
by: Farah Asgarkhanova, et al.
Published: (2026)
by: Farah Asgarkhanova, et al.
Published: (2026)
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models
by: Aryon Eckleel Nabi, et al.
Published: (2025)
by: Aryon Eckleel Nabi, et al.
Published: (2025)
Constellation Plots in KNIME: An Automated Scaffold‐Based Workflow for Interactive Chemical Space Visualization
by: Carlos D. Ramírez‐Márquez, et al.
Published: (2026)
by: Carlos D. Ramírez‐Márquez, et al.
Published: (2026)
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization
by: Alexey A. Orlov, et al.
Published: (2024)
by: Alexey A. Orlov, et al.
Published: (2024)
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration
by: Regina Pikalyova, et al.
Published: (2025)
by: Regina Pikalyova, et al.
Published: (2025)
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues
by: Chikashige Yamanaka, et al.
Published: (2025)
by: Chikashige Yamanaka, et al.
Published: (2025)
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2
by: Jude Y. Betow, et al.
Published: (2024)
by: Jude Y. Betow, et al.
Published: (2024)
A Multistep Computational Approach to Achieve a Complete Human 5‐Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug Design
by: Lisa Lombardo, et al.
Published: (2026)
by: Lisa Lombardo, et al.
Published: (2026)
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions
by: Kenneth López‐Pérez, et al.
Published: (2024)
by: Kenneth López‐Pérez, et al.
Published: (2024)
Machine Learning‐Based Identification of Petroleum Distillates and Gasoline Traces Using Measured and Synthetic GC Spectra from Collected Samples
by: Omer Kaspi, et al.
Published: (2025)
by: Omer Kaspi, et al.
Published: (2025)
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition
by: Alberto Marbán‐González, et al.
Published: (2025)
by: Alberto Marbán‐González, et al.
Published: (2025)
Structural Flexibility and Shape Similarity Contribute to Exclusive Functions of Certain Atg8 Isoforms in the Autophagy Process
by: Alexey Rayevsky, et al.
Published: (2025)
by: Alexey Rayevsky, et al.
Published: (2025)
Structural analysis of neomycin B and kanamycin A binding Aminoglycosides Modifying Enzymes (AME) and bacterial ribosomal RNA
by: Julia Revillo Imbernon, et al.
Published: (2024)
by: Julia Revillo Imbernon, et al.
Published: (2024)
In Silicoprediction of inhibitors for multiple transporters via machine learning methods
by: Hao Duan, et al.
Published: (2024)
by: Hao Duan, et al.
Published: (2024)
Modeling Carbon Basicity
by: Robert Fraczkiewicz, et al.
Published: (2025)
by: Robert Fraczkiewicz, et al.
Published: (2025)
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**
by: Qing‐Xin Wang, et al.
Published: (2024)
by: Qing‐Xin Wang, et al.
Published: (2024)
Molecular Modeling and Chemoinformatics in Ukraine
by: Dmytro M. Volochnyuk, et al.
Published: (2026)
by: Dmytro M. Volochnyuk, et al.
Published: (2026)
Deep Modeling of Gain‐of‐Function Mutations on Androgen Receptor
by: Jiaying You, et al.
Published: (2025)
by: Jiaying You, et al.
Published: (2025)
Interpret Gaussian Process Models by Using Integrated Gradients
by: Fan Zhang, et al.
Published: (2024)
by: Fan Zhang, et al.
Published: (2024)
MetaStab‐Analyzer: Classification and Regression Models for Metabolic Stability Prediction
by: Anastasia Rudik, et al.
Published: (2026)
by: Anastasia Rudik, et al.
Published: (2026)
The Use of DeepQSAR Models for the Discovery of Peptides With Enhanced Antimicrobial and Antibiofilm Potential
by: Jiaying You, et al.
Published: (2026)
by: Jiaying You, et al.
Published: (2026)
Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical Guidance
by: Emmanuel Pio Pastore, et al.
Published: (2026)
by: Emmanuel Pio Pastore, et al.
Published: (2026)
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides
by: Anton Cherednichenko, et al.
Published: (2025)
by: Anton Cherednichenko, et al.
Published: (2025)
An Attention‐Driven Graph Transformer With Nonlinear Modeling and Neuro‐Fuzzy Fusion for High‐Order Toxic Molecular Graph Learning
by: Phu Pham
Published: (2026)
by: Phu Pham
Published: (2026)
Implementation of Support Vector Machines using Reaction Networks
by: Choudhary, Amey, et al.
Published: (2025)
by: Choudhary, Amey, et al.
Published: (2025)
Cover Picture: (Mol. Inf. 10/2025)
Published: (2025)
Published: (2025)
A Molecular Representation to Identify Isofunctional Molecules
by: Philippe Pinel, et al.
Published: (2025)
by: Philippe Pinel, et al.
Published: (2025)
Similar Items
-
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO 2 Separation Membranes
by: Yuto Shino, et al.
Published: (2026) -
Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model
by: Yuto Shino, et al.
Published: (2025) -
Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors
by: Indrasis Dasgupta, et al.
Published: (2026) -
A Structure‐Informed Atlas of Venom‐Derived Peptides Reveals the Organization of Chemical Space
by: Thaís Caroline Gonçalves, et al.
Published: (2026) -
Virtual screening of natural products to enhance melanogenosis
by: Colin Bournez, et al.
Published: (2024)