Shanghai Institute of Materia Medica

What Shanghai Institute of Materia Medica does

Shanghai Institute of Materia Medica (SIMM) is a government research institute operating under the Chinese Academy of Sciences (CAS), headquartered at 555 Zuchongzhi Road in Zhangjiang Hi-Tech Park, Pudong, Shanghai. The institute focuses on pharmaceutical science research across the full drug discovery continuum, including target identification, structural biology, computational drug design, medicinal chemistry, lead optimization, drug metabolism and pharmacokinetics (DMPK), pharmaceutical analysis, and traditional Chinese medicine (TCM) modernization. Its research addresses major therapeutic areas including cancer, diabetes, infectious diseases, and neurological disorders. SIMM operates specialized research centers including the Drug Discovery and Design Center (DDDC), the Drug Metabolism and Pharmacokinetics Research Center, the Pharmaceutical Analytical and Solid-State Chemistry Research Center, the TCM Modernization Research Center, and the Pharmaceutical Preparation Research Center.

SIMM's technical platform combines structure-based drug design, NMR-based fragment screening, cryo-electron microscopy, AI/ML-based lead discovery and ADME/T prediction, and proprietary computational tools including the D3Pharma drug design software, D3Pockets for binding pocket prediction, DockingDataBank for virtual screening, and novel methods such as a halogen bond scoring function and the NUMD molecular simulation approach. The institute has filed 50+ patents from its DDDC alone and its researchers have published in Nature, Science, PNAS, and Advanced Science. SIMM has established 32 TCM quality standards adopted by the Chinese, US, and European Pharmacopoeias, and two compounds from its epigenetic drug discovery program are currently in clinical trials.

SIMM's business model is non-commercial and is funded primarily through CAS government allocations, National Natural Science Foundation of China grants, and other national science programs. The institute monetizes research outputs through patent licensing, technology transfer, and collaborative research agreements with pharmaceutical companies, and operates graduate education programs in pharmaceutical science through the University of Chinese Academy of Sciences (UCAS) for both domestic and international students. Leadership includes CAS Academicians such as CHEN Kaixian and world-recognized principal investigators including ZHU Weiliang, LUO Cheng, DE-AN Guo, and ZHENG Mingyue, supported by 140 core institute staff in addition to students, postdoctoral researchers, and visiting scholars.

Name

Shanghai Institute of Materia Medica

Legal name

Shanghai Institute of Materia Medica, Chinese Academy of Sciences

Website

https://english.simm.cas.cn

Company type

Private

Operating status

Operating

Headcount range

101–250 employees

Short description

Shanghai Institute of Materia Medica is a Chinese Academy of Sciences research institute in Shanghai conducting drug discovery, computational design, structural biology, and TCM modernization. Funded by government grants, it trains graduate students via UCAS and licenses research outputs to industry.

Ownership category

akta.pro rank

Product category

Pharmaceutical Research Services

NAICS

Scientific Research and Development Services (5417), Research and Development in Biotechnology (except Nanobiotechnology) (541714)

SIC

Services-Commercial Physical & Biological Research (8731)

akta.pro primary industry

AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO)

akta.pro secondary industries

CMC & Pharmaceutical Development (Formulation/Process/Analytical Development) (HLAIALAD), Regulatory Strategy & Global Submissions (IND/CTA/NDA/BLA/MAA) (HLAGAKAA)

Keywords

• Pharmaceutical research
• Drug discovery
• Medicinal chemistry
• Computational biology
• Pharmacokinetics research

Headquarters

HQ city

Shanghai

HQ country

China

HQ region

Asia

Offices5 records

Markets served

GTM type

B2B

Offering type

Services

Cost components

Personnel, Technology or R&D, Infrastructure, Operations

Distribution channels2 records

Marketing channels3 records

Core offering

Shanghai Institute of Materia Medica (SIMM) is a national pharmaceutical research institute that conducts basic and applied research in drug discovery, medicinal chemistry, pharmacology, structural biology, drug metabolism and pharmacokinetics, and traditional Chinese medicine modernization. The institute operates specialized research centers (Drug Discovery and Design Center, Drug Metabolism and Pharmacokinetics Research Center, TCM Modernization Research Center, Pharmaceutical Analytical & Solid-State Chemistry Research Center), develops proprietary computational drug design software, and offers graduate-level educational programs in pharmaceutical science through the University of Chinese Academy of Sciences (UCAS).

Product overview

Shanghai Institute of Materia Medica (SIMM) is a research institute under the Chinese Academy of Sciences, not a product company. It operates multiple specialized research centers including the Drug Discovery and Design Center (DDDC), Drug Metabolism and Pharmacokinetics Research Center, Pharmaceutical Analysis centers, and TCM Modernization Research Center. SIMM offers educational programs through UCAS for international students in pharmaceutical science. The institute develops computational drug design software tools (D3Pharma, D3Pockets, DockingDataBank) used for virtual screening and lead discovery. Research activities span from computational biology and medicinal chemistry to pharmacokinetics and TCM standardization.

Differentiator

Problem solved

Functional benefit

Products and services

• Drug Discovery and Design Center (DDDC) A specialized research center at SIMM providing molecular modeling, drug design, and lead optimization services using computational approaches, including development of proprietary drug design software tools. Targeted at pharmaceutical companies and academic collaborators.
• International Students Program in Pharmaceutical Science Graduate-level educational program administered through the University of Chinese Academy of Sciences (UCAS), offering Master's and Doctoral degrees in pharmaceutical science, medicinal chemistry, pharmacology, and drug design for international students.
• Transcription-Translation Coupling Research Program Structural biology research program using cryo-electron microscopy (cryo-EM) to study transcription-translation coupling mechanisms in bacteria, providing insights for new antibacterial drug development. Conducted in collaboration with Rutgers University.
• TCM Modernization Research Services Systematic analysis and standardization services for traditional Chinese medicine complex systems, including development of quality standards adopted by Chinese, US, and European Pharmacopoeias. Includes pharmaceutical analysis and clinical development support such as the Dan Qi Tong Mai Tablet.
• Drug Metabolism and Pharmacokinetics (DMPK) Research Services Drug metabolism and pharmacokinetics research services including 14C-radiolabeled drug metabolism studies, metabolite identification, PK evaluation, and adverse drug reaction mechanism studies. Supports drug development with rapid metabolite identification systems and DMPK profiling.

Quantifiable outcome

• Two compounds discovered are under clinical trials
• +2 more outcomes

Segments2 records

Ideal customer profiles2 records

API detail

Has API

No

API docs

API detail

Core technology

AI maturity

App detail

Feature8 records

Partnerships

Four partnerships are on record, tiered minor and core.

• Uppsala UniversityminorStrategic or Co-development Partner · 1 November 2023Academic collaboration where Dr. Li Bo conducted visiting scholar research in Organic Chemistry & Medicinal Chemistry under Prof. Máté Erdélyi, funded by China Scholarship Council.
• Rutgers UniversitycoreStrategic or Co-development Partner · 9 November 2018Collaborative research partnership with Richard H. Ebright's lab at Rutgers University on transcription-translation coupling mechanisms in bacteria, resulting in joint publications in PNAS.
• University of Chinese Academy of Sciences (UCAS)coreStrategic or Co-development PartnerPrimary educational partner for administering international graduate student programs including Master's and Doctoral degrees in pharmaceutical science.
• Chinese Academy of Sciences (CAS)coreStrategic or Co-development PartnerParent organization providing funding, governance, and strategic direction for SIMM as a national research institution.

Scale indicators10 records

Recent moves6 records

Expansion highlights5 records

Direct peers

• Atomwise: US-based AI drug discovery company using structure-based deep learning for hit identification and lead optimization. Comparable to SIMM's AI-based lead discovery methods and structure-based drug design work, though operating as a commercial venture rather than government institute.
• BenevolentAI: UK-based AI-driven drug discovery company using machine learning on biomedical knowledge graphs and target validation. Comparable to SIMM's AI/ML-based drug discovery methods and use of computational approaches for target identification and lead discovery in major disease areas.
• Schrödinger, Inc. Computational chemistry and molecular simulation platform provider serving pharmaceutical R&D. Directly comparable to SIMM's D3Pharma suite, halogen-bond scoring function, and NUMD molecular simulation method — all commercial-grade computational drug design capabilities.
• Insilico Medicine: Hong Kong/AI-driven drug discovery company combining generative AI, deep learning, and computational chemistry with wet-lab validation — directly comparable to SIMM's Drug Discovery and Design Center, which similarly develops proprietary scoring functions and AI-based drug design methods.
• Recursion Pharmaceuticals: AI-driven drug discovery company combining high-throughput biology with machine learning. Comparable in using computational methods to scale early-stage drug discovery, similar in research-stage focus, though organized commercially rather than as a research institute.
• XtalPi: Shenzhen-based AI-driven drug discovery company combining physics-based simulation with machine learning. Comparable to SIMM's DDDC activities — both are Chinese organizations using supercomputer-optimized scoring functions and AI methods for structure-based drug design and lead optimization.
• Beijing Institute of Pharmacology and Toxicology: Another major Chinese state-owned pharmaceutical R&D institute under the Academy of Military Medical Sciences. Highly comparable as a peer national research institute focused on drug discovery, pharmacology, and medicinal chemistry with similar funding model and pipeline focus.

Broad incumbents

• Broad Institute: US-based biomedical and genomic research institute affiliated with MIT and Harvard. Comparable as a multi-disciplinary, government-and-philanthropy-funded biomedical research organization with similar disease-area breadth and translational research model, though structurally different in geography and funding mix.
• HUTCHMED (China) Limited: Hong Kong-listed Chinese pharma with deep TCM heritage developing novel therapies for cancer and immunological diseases. Comparable in its combination of TCM-derived compound development with modern drug development infrastructure, and as a Chinese-headquartered pharmaceutical R&D organization.
• WuXi AppTec: China-headquartered global CRO/CDMO offering discovery, preclinical, and development services across the pharmaceutical value chain. Comparable as a Chinese drug discovery services organization, though much larger in scale and commercially oriented, with overlapping capabilities in medicinal chemistry, DMPK, and structural biology.

Market position

Strengths5 records

Weaknesses5 records

Competitive moat5 records

Key risks6 records

Key highlights7 records

Customer concentration

• LinkedInlinkedin.com/company/shanghai-institute-of-materia-medica

Revenue estimate

Valuation estimate

Number of profiles

Profiles14 records

Funding overview

Funding rounds

Investors

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M&A

Investments

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