Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, W elQrate .

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery.Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, .

Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, W elQrate .

Due to their excellent drug-like and pharmacokinetic properties, small molecule drugs are widely used to treat various diseases, making them a critical component of drug discovery. In recent years, with the rapid development of deep learning (DL) techniques, DL-based small molecule drug discovery methods have achieved excellent performance in prediction accuracy, speed, and complex molecular relationship modeling compared to traditional machine learning approaches. These advancements enhance drug screening efficiency and optimization, and they provide more precise and effective solutions for various drug discovery tasks. Contributing to this field's development, this paper aims to systematically summarize and generalize the recent key tasks and representative techniques in DL-based small molecule drug discovery in recent years. Specifically, we provide an overview of the major tasks in small molecule drug discovery and their interrelationships. Next, we analyze the six core tasks, summarizing the related methods, commonly used datasets, and technological development trends. Finally, we discuss key challenges, such as interpretability and out-of-distribution generalization, and offer our insights into future research directions for DL-assisted small molecule drug discovery.

Despite the buzz around artificial intelligence (AI), most industry insiders know that the use of machine learning (ML) in drug discovery is nothing new. For more than a decade, researchers have used computational techniques for many purposes, such as finding hits, modelling drug-protein interactions, and predicting reaction rates. As AI has taken off in other industries, countless start-ups have emerged promising to transform drug discovery and design with AI-based technologies. While a few "AI-native" candidates are in clinical trials, around 90% remain in discovery or preclinical development, so it will take years to see if the bets pay off. This begs the question: Is AI for drug discovery more hype than hope?

Rick Wagner of ZebiAI and Patrick Riley of Google Accelerated Science (GAS) discuss the development and benefits of a new machine learning drug discovery platform. A collaborative study between ZebiAI, Google Accelerated Science (GAS) and X-Chem has used the power of machine learning to improve the drug discovery process. The paper, published in the Journal of Medicinal Chemistry, describes an effective machine learning platform with the ability to accelerate drug discovery based on DNA-encoded small molecule library (DEL) selection data. According to the researchers, their findings demonstrate the efficacy of the programme to predict highly potent small molecule inhibitors within a virtual library of compounds across three diverse protein targets. "We envision artificial intelligence (AI) and machine learning will be a leading source of novel, small molecule drug candidates. These technologies will become indispensable as a means for leveraging large datasets to understand disease biology and identify the best candidates to address intractable diseases," said Founder and Director of ZebiAI, Rick Wagner, when speaking to Drug Target Review.

At UCB, we put our heart, soul and skills into making a difference for people living with chronic disease. Working together to push the boundaries, we blend the best of our talents to unlock innovation. We are seeking a top class candidate to join our Computer-Aided Drug Design (CADD) team within Global Chemistry to drive the application of artificial intelligence and advanced machine learning technologies in small molecule drug discovery. The successful candidate will have solid understanding of small molecule drug discovery, computer-aided drug design, and applications of AI and advanced machine learning algorithms to address challenges in chemistry. This position can be located either in our UK offices in Slough or in our Belgian offices in Braine-l'Alleud.

Generative AI models in chemistry are increasingly popular in the research community, mainly, due to their interest for drug discovery applications. They generate virtual molecules with desired chemical and biological properties (more details in this blog post). However, this flourishing literature still lacks a unified benchmark. Such benchmark would provide a common framework to evaluate and compare different generative models. Moreover, it would help to formulate best practices for this emerging industry of'AI molecule generators': how much training data is needed, for how long the model should be trained, and so on.