相关论文: Molecular Lead Optimization via Agentic Tool Plann…

Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined…

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods. Deep learning-based lead optimization takes expert knowledge as a starting point, learning from…

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular…

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing…

Lead optimization is a key step in drug discovery to produce potent and selective compounds. Historically, in silico screening and structure-based small molecule designing facilitated the processes. Although the recent application of deep…

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…

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Although recent tool-augmented benchmarks involve complex requests, evaluation remains limited to answer matching, neglecting critical trajectory aspects like efficiency, hallucination, and adaptivity. The most straightforward method for…

Drug discovery seeks molecules (ligands) that bind strongly and selectively to a target protein. However, fewer than 5% of candidate ligands pass the bar for even the early stages of drug discovery. Furthermore, we want methods that work…

Numerous large language model (LLM) agents have been built for different tasks like web navigation and online shopping due to LLM's wide knowledge and text-understanding ability. Among these works, many of them utilize in-context examples…

Combinatorial optimization algorithm is essential in computer-aided drug design by progressively exploring chemical space to design lead compounds with high affinity to target protein. However current methods face inherent challenges in…

Lead optimization is a pivotal task in the drug design phase within the drug discovery lifecycle. The primary objective is to refine the lead compound to meet specific molecular properties for progression to the subsequent phase of…

Machine learning (ML) is revolutionising drug discovery by expediting the prediction of small molecule properties essential for developing new drugs. These properties -- including absorption, distribution, metabolism and excretion (ADME)--…

Optimizing the structure of molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industry where it underlies the discovery of new drugs. Since molecular property…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

The combination of LLM agents with external tools enables models to solve complex tasks beyond their knowledge base. Human-designed tools are inflexible and restricted to solutions within the scope of pre-existing tools created by experts.…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…