相关论文: Accelerating Prototype-Based Drug Discovery using …

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

The increasingly pressing demand of novel drugs (e.g., gene therapies for personalized cancer care, ever evolving vaccines) with unprecedented levels of personalization, has put a remarkable pressure on the traditionally long time required…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However,…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model…

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The…

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. However, most existing…

A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predicted to have highly desirable properties are often difficult…

Translating the relevance of preclinical models ($\textit{in vitro}$, animal models, or organoids) to their relevance in humans presents an important challenge during drug development. The rising abundance of single-cell genomic data from…

In the early stages of drug discovery, decisions regarding which experiments to pursue can be influenced by computational models. These decisions are critical due to the time-consuming and expensive nature of the experiments. Therefore, it…

This paper presents the Model Gateway, a management platform for managing machine learning (ML) and scientific computational models in the drug discovery pipeline. The platform supports Large Language Model (LLM) Agents and Generative…

Research around AI for Science has seen significant success since the rise of deep learning models over the past decade, even with longstanding challenges such as protein structure prediction. However, this fast development inevitably made…

Since the approval of the first antibody drug in 1986, a total of 162 antibodies have been approved for a wide range of therapeutic areas, including cancer, autoimmune, infectious, or cardiovascular diseases. Despite advances in…

Deep learning based molecular graph generation and optimization has recently been attracting attention due to its great potential for de novo drug design. On the one hand, recent models are able to efficiently learn a given graph…

Despite the significant advances in life science, it still takes decades to translate a basic drug discovery into a cure for human disease. To accelerate the process from bench to bedside, interdisciplinary research (especially research…

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing…