相关论文: Accelerating drug discovery with Artificial: a who…

Traditional drug discovery is a long, expensive, and complex process. Advances in Artificial Intelligence (AI) and Machine Learning (ML) are beginning to change this narrative. Here, we provide a comprehensive overview of different AI and…

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Drug addiction is a complex and pervasive global challenge that continues to pose significant public health concerns. Traditional approaches to anti-addiction drug discovery have struggled to deliver effective therapeutics, facing high…

Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first…

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

Discovering new medicines is the hallmark of human endeavor to live a better and longer life. Yet the pace of discovery has slowed down as we need to venture into more wildly unexplored biomedical space to find one that matches today's high…

Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by significant advancement in state-of-the-art artificial…

The pharmaceutical industry faces unprecedented challenges in drug discovery, with traditional approaches struggling to meet modern therapeutic development demands. This paper introduces a novel AI framework, Tippy, that transforms…

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

Autonomous scientific research, capable of independently conducting complex experiments and serving non-specialists, represents a long-held aspiration. Achieving it requires a fundamental paradigm shift driven by artificial intelligence…

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…

This paper systematically reviews recent advances in artificial intelligence (AI), with a particular focus on machine learning (ML), across the entire drug discovery pipeline. Due to the inherent complexity, escalating costs, prolonged…

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show…

The advancement of artificial intelligence algorithms has expanded their application to several fields such as the biomedical domain. Artificial intelligence systems, including Large Language Models (LLMs), can be particularly advantageous…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Artificial intelligence (AI) has sparked immense interest in drug discovery, but most current approaches only digitize existing high-throughput experiments. They remain constrained by conventional pipelines. As a result, they do not address…

Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and advanced computing to accelerate scientific discovery. The promise of this field has given rise to a rich community of passionate scientists,…

Introduction: Artificial intelligence (AI) is exhibiting tremendous potential to reduce the massive costs and long timescales of drug discovery. There are however important challenges currently limiting the impact and scope of AI models.…

This paper examines how pharmaceutical Artificial Intelligence advancements may affect the development of new drugs in the coming years. The question was answered by reviewing a rich body of source material, including industry literature,…