Drug Discovery

362 papers with code • 28 benchmarks • 24 datasets

Drug discovery is the task of applying machine learning to discover new candidate drugs.

( Image credit: A Turing Test for Molecular Generators )

Libraries

Use these libraries to find Drug Discovery models and implementations
3 papers
21
2 papers
1,759
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Grad-CAMO: Learning Interpretable Single-Cell Morphological Profiles from 3D Cell Painting Images

eigenvivek/grad-camo 26 Mar 2024

Despite their black-box nature, deep learning models are extensively used in image-based drug discovery to extract feature vectors from single cells in microscopy images.

2
26 Mar 2024

NaNa and MiGu: Semantic Data Augmentation Techniques to Enhance Protein Classification in Graph Neural Networks

r08b46009/code_for_migu_nana 21 Mar 2024

In this paper, we propose novel semantic data augmentation methods, Novel Augmentation of New Node Attributes (NaNa), and Molecular Interactions and Geometric Upgrading (MiGu) to incorporate backbone chemical and side-chain biophysical information into protein classification tasks and a co-embedding residual learning framework.

0
21 Mar 2024

Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model

hhw-zhou/tsmmg 20 Mar 2024

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge.

5
20 Mar 2024

An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models

molecularmodelinglab/bigbind 15 Mar 2024

Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery.

13
15 Mar 2024

MolBind: Multimodal Alignment of Language, Molecules, and Proteins

tengxiao1/molbind 13 Mar 2024

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery.

3
13 Mar 2024

CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability

gregory-kyro/cardiogenai 12 Mar 2024

Drug-induced cardiotoxicity is a major health concern which can lead to serious adverse effects including life-threatening cardiac arrhythmias via the blockade of the voltage-gated hERG potassium ion channel.

2
12 Mar 2024

Generative deep learning-enabled ultra-large field-of-view lens-free imaging

rl-arch/lensgan 12 Mar 2024

Advancements in high-throughput biomedical applications necessitate real-time, large field-of-view (FOV) imaging capabilities.

0
12 Mar 2024

3M-Diffusion: Latent Multi-Modal Diffusion for Text-Guided Generation of Molecular Graphs

huaishengzhu/3mdiffusion 11 Mar 2024

However, practical applications call for methods that generate diverse, and ideally novel, molecules with the desired properties.

2
11 Mar 2024

GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks

ml-jku/gnn-vpa 7 Mar 2024

Graph neural networks (GNNs), and especially message-passing neural networks, excel in various domains such as physics, drug discovery, and molecular modeling.

4
07 Mar 2024

Confidence on the Focal: Conformal Prediction with Selection-Conditional Coverage

ying531/jomi-paper 6 Mar 2024

In such cases, marginally valid conformal prediction intervals may not provide valid coverage for the focal unit(s) due to selection bias.

0
06 Mar 2024