相关论文: Pharmacophore-based design by learning on voxel gr…

Efficient exploration of the chemical space to search the candidate drugs that satisfy various constraints is a fundamental task of drug discovery. Advanced deep generative methods attempt to optimize the molecules in the compact latent…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

This article proposes a data-driven methodology to achieve a fast design support, in order to generate or develop novel designs covering multiple object categories. This methodology implements two state-of-the-art Variational Autoencoder…

Ligand-based virtual screening (VS) is an essential step in drug discovery that evaluates large chemical libraries to identify compounds that potentially bind to a therapeutic target. However, VS faces three major challenges: class…

Scaffold based drug discovery (SBDD) is a technique for drug discovery which pins chemical scaffolds as the framework of design. Scaffolds, or molecular frameworks, organize the design of compounds into local neighborhoods. We formalize…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Multimodal large language models (MLLMs) have significantly advanced the integration of visual and textual understanding. However, their ability to generate code from multimodal inputs remains limited. In this work, we introduce VisCodex, a…

Objectives. We generate via advanced Deep Learning (DL) techniques artificial leaf images in an automatized way. We aim to dispose of a source of training samples for AI applications for modern crop management. Such applications require…

De novo functional protein design aims to generate protein sequences that realize specified biochemical functions without relying on evolutionary templates, enabling broad applications in biotechnology and medicine. Existing approaches…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Hit identification is a critical yet resource-intensive step in the drug discovery pipeline, traditionally relying on high-throughput screening of large compound libraries. Despite advancements in virtual screening, these methods remain…

Diffusion-based generative models have demonstrated a capacity for perceptually impressive synthesis, but can they also be great likelihood-based models? We answer this in the affirmative, and introduce a family of diffusion-based…

Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because…

Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows and often make use of virtual screening methods via docking or…

We address the problem of synthesizing new video frames in an existing video, either in-between existing frames (interpolation), or subsequent to them (extrapolation). This problem is challenging because video appearance and motion can be…

Pixel-wise annotations are notoriously labourious and costly to obtain in the medical domain. To mitigate this burden, weakly supervised approaches based on bounding box annotations-much easier to acquire-offer a practical alternative.…

Drug discovery using deep learning has attracted a lot of attention of late as it has obvious advantages like higher efficiency, less manual guessing and faster process time. In this paper, we present a novel neural network for generating…

The knowledge of potentially druggable binding sites on proteins is an important preliminary step towards the discovery of novel drugs. The computational prediction of such areas can be boosted by following the recent major advances in the…

This paper proposes ShapeShifter, a new 3D generative model that learns to synthesize shape variations based on a single reference model. While generative methods for 3D objects have recently attracted much attention, current techniques…

Virtual screening (VS) is an essential technique for understanding biomolecular interactions, particularly, drug design and discovery. The best-performing VS models depend vitally on three-dimensional (3D) structures, which are not…