Drug Discovery
372 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 )
Benchmarks
These leaderboards are used to track progress in Drug Discovery
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Libraries
Use these libraries to find Drug Discovery models and implementationsDatasets
QM9
Tox21
BACE (β-secretase enzyme)
SIDER
QED
BindingDB
Latest papers with no code
On the Scalability of GNNs for Molecular Graphs
However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to the lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures.
Physical formula enhanced multi-task learning for pharmacokinetics prediction
Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology.
GeoDirDock: Guiding Docking Along Geodesic Paths
This work introduces GeoDirDock (GDD), a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions.
Transformers for molecular property prediction: Lessons learned from the past five years
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science.
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design
Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success.
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning
In this paper, we propose a neural network model to address multiple tasks jointly upon the input of 3D protein structures.
Is Meta-training Really Necessary for Molecular Few-Shot Learning ?
Few-shot learning has recently attracted significant interest in drug discovery, with a recent, fast-growing literature mostly involving convoluted meta-learning strategies.
Molecular Generative Adversarial Network with Multi-Property Optimization
Deep generative models, such as generative adversarial networks (GANs), have been employed for $de~novo$ molecular generation in drug discovery.
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
This study introduces a novel approach, combining substruct counting, $k$-mers, and Daylight-like fingerprints, to expand the representation of chemical structures in SMILES strings.
