Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling.

Journal of chemical information and modeling·2025

Same author

RLSynC: Offline-Online Reinforcement Learning for Synthon Completion.

Journal of chemical information and modeling·2024

Same author

Enhancing drug and cell line representations via contrastive learning for improved anti-cancer drug prioritization.

NPJ precision oncology·2024

Same author

Improving Anticancer Drug Selection and Prioritization via Neural Learning to Rank.

Journal of chemical information and modeling·2024

Same author

A novel prognosis prediction of esophageal cancer based on chromatin regulator-related lncRNA.

Medicine·2023

Same author

Moderate Reduction in Nitrogen Fertilizer Results in Improved Rice Quality by Affecting Starch Properties without Causing Yield Loss.

Foods (Basel, Switzerland)·2023

Same journal

Correction to "AstraMEV (AI-Guided Structural Assembly of Multi-Epitope Vaccines) Against Infectious Bronchitis Virus".

Journal of chemical information and modeling·2026

Same journal

MolPy: A Large Language Model-Friendly Toolkit for Reactive Topology Editing in Polymer Simulations.

Journal of chemical information and modeling·2026

Same journal

Molecular Mechanisms of KIT Receptor Dimerization and Oncogenic Activation Revealed by Multiscale Simulations.

Journal of chemical information and modeling·2026

Same journal

Structural and Thermodynamic Discrimination between Agonists and Antagonists of Retinoic Acid Receptor γ and the Vitamin D Receptor.

Journal of chemical information and modeling·2026

Same journal

PACEff Builder: An Efficient Platform for Constructing PACE Hybrid-Resolution Models for Molecular Dynamics Simulations of Aqueous Protein, Peptide Assembly, and Membrane Protein Systems.

Journal of chemical information and modeling·2026

Same journal

TransKla: A Local-Global Cross-Attention Based Transformer Approach for Prediction of Lysine Lactylation Sites.

Journal of chemical information and modeling·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Mar 7, 2026

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Published on: October 11, 2018

Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework.

Junfeng Liu¹, Xia Ning^1,2

¹Indiana University-Purdue University, Indianapolis , 723 West Michigan St., SL 280, Indianapolis, Indiana 46202, United States.

Journal of Chemical Information and Modeling

|February 25, 2017

Summary

This summary is machine-generated.

This study enhances drug candidate prioritization by leveraging bioassay space structures. It improves compound ranking performance by intelligently identifying and utilizing assistance bioassays and compounds, overcoming data scarcity.

More Related Videos

High-throughput and Comprehensive Drug Surveillance Using Multisegment Injection-Capillary Electrophoresis-Mass Spectrometry

High-throughput and Comprehensive Drug Surveillance Using Multisegment Injection-Capillary Electrophoresis-Mass Spectrometry

Published on: April 23, 2019

High-throughput Identification of Synergistic Drug Combinations by the Overlap2 Method

High-throughput Identification of Synergistic Drug Combinations by the Overlap2 Method

Published on: May 21, 2018

Related Experiment Videos

Last Updated: Mar 7, 2026

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Published on: October 11, 2018

High-throughput and Comprehensive Drug Surveillance Using Multisegment Injection-Capillary Electrophoresis-Mass Spectrometry

High-throughput and Comprehensive Drug Surveillance Using Multisegment Injection-Capillary Electrophoresis-Mass Spectrometry

Published on: April 23, 2019

High-throughput Identification of Synergistic Drug Combinations by the Overlap2 Method

High-throughput Identification of Synergistic Drug Combinations by the Overlap2 Method

Published on: May 21, 2018

Area of Science:

Computational chemistry
cheminformatics
Drug discovery

Background:

Prioritizing bioactive compounds from screenings is crucial for identifying drug candidates.
Current computational methods for compound prioritization struggle with limited data, especially in small-scale screenings of known promising compounds.

Purpose of the Study:

To improve the ranking performance of computational compound prioritization algorithms.
To address the challenge of data scarcity in drug discovery screenings.

Main Methods:

Explored the structural properties of bioassay space.
Developed methods for intelligently selecting "assistance bioassays" and "assistance compounds".
Integrated these assistance elements into an existing ranking algorithm to mitigate data scarcity.

Main Results:

Achieved an overall 8.34% improvement in ranking performance compared to state-of-the-art methods.
Demonstrated the effectiveness of leveraging bioassay space structures.

Conclusions:

Intelligently utilizing assistance bioassays and compounds can significantly enhance computational compound prioritization.
The proposed approach effectively addresses data scarcity issues in drug discovery pipelines.