DP Technology Showcases Cutting-Edge Computational Drug Discovery Solutions at ACS Spring 2025, Attracting Global Attention

Apr 07, 2025 17:18 CST Updated 17:18

DP Technology

Simulation R&D Platform Developer

At the recently concluded ACS Spring 2025, DP Technology comprehensively showcased its R&D progress and latest achievements in the field of drug computational design, attracting widespread attention from academia and industry worldwide.

ACS Spring 2025

Overview of the Conference

American Chemical Society Spring Meeting (ACS Spring 2025)Recently held successfully in San Diego, California, USA, as one of the most influential academic conferences in the field of chemistry worldwide, this conference brought together nearly 15,000 researchers and industry experts from around the globe to discuss cutting-edge advancements in the field of chemistry. ACS Spring 2025 provided a platform for participants to exchange the latest research developments and also built a solid bridge for cross-disciplinary collaboration.

DP Technology delivered 6 oral presentations and 1 poster presentation at the conference, showcasing its latest achievements in the field of drug computational design, ranging from algorithm development to practical applications. DP Technology also set up a booth at the conference venue to comprehensively demonstrate the integrated capabilities of its Hermite® Drug Computational Design Platform and RiDYMO® High-Quality Hit Discovery Platform.

Reports and Posters

Highlights Review

At the ACS Spring 2025 Meeting, DP Technology unveiled its latest achievements in computational drug design, with six presentations and one poster comprehensively showcasing the company's latest algorithmic advancements based on the AI for Science research paradigm and their practical applications in real-world drug development, highlighting DP Technology's international leadership in the field of computational drug design.

1. High-precision binding free energy calculation tool Uni-FEP: Advanced algorithm, fully validated

DP Technology's Uni-FEP free energy calculation tool performed comparably to Schrödinger FEP+ in the JACS 2015 and JCIM 2020 benchmark tests, matching the latest results published by Schrödinger FEP+ in 2023. To further validate Uni-FEP’s stability and accuracy across more protein targets and molecular transformation scenarios, DP Technology launched the Uni-FEP-Benchmarks project, which validated Uni-FEP on 150 protein-ligand systems and over 2,100 unique molecular structures, making it the world’s largest publicly available free energy calculation dataset and garnering significant attention and discussion at ACS Spring 2025.

Uni-FEP-Benchmarks has been open-sourced on Github under the Apache 2.0 license.

https://github.com/dptech-corp/Uni-FEP-Benchmarks。

2. New Molecular Docking Engine Uni-Dock v2: Ultra-High Performance, Highly Flexible

DP Technology's Latest Molecular Docking Engine Uni-Dock v2 Debuts at ACS Spring 2025! Building on the ultra-high docking speed of its predecessor, Uni-Dock v2 features a highly flexible architecture design, enabling functionalities such as conformational sampling, local search, and conformation optimization, which enhance the diversity of docking strategies. The new version allows users to easily set constraints and restrains, while also supporting the use of molecular force fields as custom scoring functions, providing a more powerful and native solution for multi-scenario molecular docking.

Uni-Dock v2 Has Been Open-Sourced on Github Under the Apache 2.0 License

https://github.com/dptech-corp/Uni-Dock2。

3. Leading Practices in ADC Drug Computational Design: Computation-Driven Payload-Linker Design

DP Technology's Practices in the Computational Design of ADC Drugs Gain Significant Attention at ACS Spring 2025. In the design and optimization of payloads, DP Technology utilized its self-developed Uni-QSAR module, employing a pretrain-finetune approach to construct a prediction model for the efflux characteristics of breast cancer resistance protein (BCRP) with near-experimental accuracy using only about 20 molecules containing a camptothecin backbone. In the design of linkers and other components, molecular mechanics and quantum chemistry methods were used to build a detailed and comprehensive evaluation process for the safe and effective release and aggregation issues of ADC drugs, thereby better serving the needs of industrial-level drug development projects.

Prediction Tool for Extrusion Properties of Camptothecin Compounds Mediated by BCRP Now Available on Bohrium APP Platform

https://bohrium.dp.tech/apps/efflux-predictor。

In addition, DP Technology also shared with its collaborators:

High-efficiency, High-precision Dissociation Constant Prediction Model Uni-pKa

https://pubs.acs.org/doi/abs/10.1021/jacsau.4c00271

Uni-Clip: A Protein-Molecule Multimodal Contrastive Learning Model for Virtual Screening and Reverse Fishing Target

https://www.biorxiv.org/content/10.1101/2024.08.22.609123v2.abstract

Complex Structure Resolution Method for Covalent Ligands and Other Complex Structures: LigandExplorer

https://bohrium.dp.tech/apps/ligandexplorer

Also shared in the form of a poster presentation.Force Field Optimization Strategy Based on the Large Atomic Model DPA-2

https://arxiv.org/abs/2406.09817。

Booth and On-site Interaction

In addition to the excellent oral presentations, DP Technology also set up a booth at the exhibition area of the ACS Spring 2025 meeting. Under the theme of "Democratizing Computational Drug Design," it comprehensively showcased the integrated capabilities of DP Technology's drug computational design platform Hermite® and high-quality Hit discovery platform RiDYMO®, through live demonstrations and detailed explanations. The booth attracted significant attention from many academic and industry researchers. As DP Technology's overseas service provider, the Atombeat team attended this event in tandem.

DP Technology at ACS Spring 2025 Booth

The CADD director of a well-known international pharmaceutical company learned about Uni-FEP in detail at the booth. He stated that his company conducts a large number of FEP calculations each year to evaluate lead compounds under different chemical modifications. Uni-FEP has been thoroughly tested and performs excellently, offering him a new option for free energy calculation tools. Additionally, he highly praised the user-friendly interaction design of the Hermite® drug computing and design platform powered by Uni-FEP. Its intuitive operational logic, attractive interface design, and detailed result analysis are very helpful in improving R&D efficiency.He said that he would not only promote the trial use of Uni-FEP within his own company but also recommend this product to his friends in drug startups.。

R&D personnel from a biotechnology company visited the booth for further exchange after listening to DP Technology's leading practice report on computational design of ADC drugs, gaining deeper insights into DP Technology’s multi-dimensional layout in the overall solution for drug discovery. DP Technology introduced the comprehensive capabilities of its RiDYMO® high-quality Hit discovery and optimization platform, showcasing successful cases in small molecule discovery projects such as c-Myc and GPX4, as well as other forms of drug development projects like cyclic peptides and ADCs.He showed a strong interest in DP Technology's drug computation design service capabilities and discussed substantial cooperation opportunities.。

Users of Uni-Dock also visited our booth specifically to meet with us, sharing how they built their own virtual screening workflow using Uni-Dock for their research projects, completing the evaluation of hundreds of millions of molecules.She expressed appreciation and gratitude for DP Technology's open-source spirit., and gained a detailed understanding of the new features and update plans for Uni-Dock v2, expressing continued attention to DP Technology's research and development progress.

Conclusion

Through the ACS Spring 2025 meeting, DP Technology not only validated the widespread application of advanced computational drug design methods in global drug development but also successfully demonstrated its internationally leading capabilities in algorithms, platforms, and services for computational drug design. Additionally, DP Technology established collaboration intentions with numerous enterprises and academic institutions. Looking ahead, DP Technology will continue to uphold the AI for Science technological innovation philosophy, enhance product performance, promote global collaboration, and strive to lead continuous advancements in the computational drug design field, providing more efficient and intelligent solutions for global drug development.

DP Technology and PartnersCompanions in AGroup Photo of CS Spring 2025

About DP Technology

DP Technology is globallyAIFor Science Leaders, AI for Science means using AI to learn a series of scientific principles and knowledge, and further solve key problems in scientific research and industrial R&D fields.

Relying on deep cultivation in the field of interdisciplinary research, DP Technology has built the "Deep Potential·Universe" AI for Science large model system, further addressing key issues in scientific research and industrial development, and bringing research methods across numerous disciplines from the "experimental trial-and-error/computer" era into the "Pre-trained ModelThe "era" has formed the "innovation-implementation" chain and open ecosystem of AI for Science, built micro-scale industrial infrastructure based on AI for Science, empowered "thousands of industries," and created a new generation of R&D systems for the most fundamental biomedical, energy, materials, and information science and engineering research in human economic development.

DP Technology is a national high-tech enterprise in China.Specialized, Precise, Unique, and Innovative"Little Giant" enterprises have set up R&D centers in cities such as Beijing, Shanghai, and Shenzhen.The scientific research and technology team is led by an academician of the Chinese Academy of Sciences, bringing together over a hundred outstanding young scientists and engineers from various fields such as mathematics, physics, chemistry, biology, materials, and computer science. Among the company's members, more than 35% hold a Ph.D. or are postdoctoral researchers.Core members have won the 2020 "Gordon Bell Prize," the highest award in the field of global high-performance computing, and their related work was selected as one of China's top ten scientific and technological advances in 2020 and one of the ten major technological breakthroughs in the global AI field.