BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis

TL;DR

BSL is a comprehensive, modular AI platform that unifies multiple drug discovery tasks, emphasizing generalization to out-of-distribution data and demonstrating practical success in discovering bioactive compounds.

Contribution

The paper introduces BSL, a novel unified platform integrating seven core drug discovery tasks with advanced AI techniques, improving efficiency and generalization over existing fragmented systems.

Findings

Achieved state-of-the-art performance on benchmark datasets.

Successfully identified three bioactive compounds for NMDA receptor modulation.

Demonstrated practical utility in accelerating drug discovery processes.

Abstract

Drug discovery is of great social significance in safeguarding human health, prolonging life, and addressing the challenges of major diseases. In recent years, artificial intelligence has demonstrated remarkable advantages in key tasks across bioinformatics and pharmacology, owing to its efficient data processing and data representation capabilities. However, most existing computational platforms cover only a subset of core tasks, leading to fragmented workflows and low efficiency. In addition, they often lack algorithmic innovation and show poor generalization to out-of-distribution (OOD) data, which greatly hinders the progress of drug discovery. To address these limitations, we propose Baishenglai (BSL), a deep learning-enhanced, open-access platform designed for virtual drug discovery. BSL integrates seven core tasks within a unified and modular framework, incorporating advanced technologies such as generative models and graph neural networks. In addition to achieving state-of-the-art (SOTA) performance on multiple benchmark datasets, the platform emphasizes evaluation mechanisms that focus on generalization to OOD molecular structures. Comparative experiments with existing platforms and baseline methods demonstrate that BSL provides a comprehensive, scalable, and effective solution for virtual drug discovery, offering both algorithmic innovation and high-precision prediction for real-world pharmaceutical research. In addition, BSL demonstrated its practical utility by discovering novel modulators of the GluN1/GluN3A NMDA receptor, successfully identifying three compounds with clear bioactivity in in-vitro electrophysiological assays. These results highlight BSL as a promising and comprehensive platform for accelerating biomedical research and drug discovery. The platform is accessible at https://www.baishenglai.net.