ADMET Predictor
Flagship machine learning platform for ADMET modeling with AI-driven drug design capabilities
Software · On PremiseCompany source
Company profile
About Simulations Plus
Simulations Plus is a leading provider of modeling and simulation software and consulting services for pharmaceutical and biotechnology companies. For over 30 years, the company has partnered with scientists and teams across the drug development lifecycle, supporting ADMET prediction, physiologically-based pharmacokinetic (PBPK) modeling, pharmacometrics, and quantitative systems pharmacology/toxicology (QSP/QST). The company's flagship products include GastroPlus for PBPK modeling, MonolixSuite for pharmacometrics, ADMET Predictor for machine learning-based ADMET modeling, DILIsym for quantitative systems toxicology, and Thales for QSP modeling. Simulations Plus serves 19 out of the top 20 pharmaceutical companies globally, with over 280 clients worldwide. The company combines mechanistic models with AI-enabled workflows in an integrated environment, helping clients move from discovery to regulatory submission with confidence. In addition to software, Simulations Plus offers expert consulting services across discovery, development, clinical operations, and commercialization phases. The company collaborates extensively with academic institutions, CROs, regulatory agencies including the FDA, EPA, and NIH, and maintains strong distributor networks in Brazil, China, India, Japan, and South Korea. Simulations Plus has entered into an agreement to be acquired by Altaris, a healthcare-focused investment firm, and will be combined with Chemical Computing Group.
Company description Simulations Plus official website
Primary marketDrug Discovery & Development
Commercial modelCommercial information available on request
Company presenceOfficial website
Work at Simulations Plus?
Claim this listing Claim this profile to manage Company information and connect with the Health AI Central audience.
01 · Operating footprint
Where the Company operates
Company-profile context for clinical focus, customers, deployment, integration, milestones, and partnerships.
Clinical focus
- Drug-induced kidney injury
- Drug-induced liver injury (DILI)
- Nonalcoholic fatty liver disease
- Various therapeutic areas across drug development
Who it serves
- Academic institutions
- Biotechnology companies
- Contract Development and Manufacturing Organizations (CDMOs)
- Contract Research Organizations (CROs)
- Government research organizations
- Pharmaceutical companies
- Regulatory agencies
Deployment & integration
Cloud Saas · On Premise deployment with recorded integration context.
Geographic context
MarketsBelgium · Brazil · China · Finland · France · Germany · Hungary · India · Japan · South Korea · Switzerland · United Kingdom · United States
Company sourceOfficial website
Company milestones
Platform expansion
Entered into acquisition agreement with Altaris LLC to be combined with Chemical Computing Group; Multiple FDA grants awarded; NIH SBIR Phase II $1.5M grant for RENAsym kidney injury model development; Expanded research agreement with NIEHS
Partnerships
Recorded partners
- Botanical Safety Consortium
- Catalent
- Chemical Computing Group (pending acquisition integration)
- Cosmetics Europe
- Cyprotex
- Evotec
- LabCorp
- Lonza
- National Institutes of Health
- PAREXEL
- Pharmaron
- Thermo Fisher
- U.S. EPA/NIEHS/NTP
- U.S. FDA
- University of Buffalo UB Center of Excellence in Pharmacokinetics and Pharmacodynamics
- University of Florida College of Pharmacy
- University of Maryland
- WuXi Apptec
02 · Flagship portfolio
Products, workflows, and platform capabilities
Selected source-backed Company products and the available commercial context.
DILIsym
Quantitative Systems Toxicology (QST) software for predicting drug-induced liver injury hazard
Software · On PremiseCompany source
GastroPlus
Mechanistically based PBBM/PBPK simulation software for absorption, biopharmaceutics, pharmacokinetics, and pharmacodynamics
Software · On PremiseCompany source
GastroPlusGPT
AI-enabled workflow integration for GastroPlus platform
Software · On PremiseCompany source
MonolixSuite
Fast, easy-to-use suite for pharmacometrics analysis, modeling, and simulation in model-informed drug development
Software · On PremiseCompany source
Pro-ficiency
Next generation learning engine with lifelike simulation, detailed data tracking, and analytics for performance management
Platform · Cloud SaaSCompany source
RENAsym
QSP software for predicting drug-induced kidney injury
Software · On PremiseCompany source
Thales
End-to-end quantitative systems pharmacology (QSP) platform for building models and optimizing simulated populations
Software · On PremiseCompany source
03 · Research intelligence
Research Intelligence evidence
Publications, preprints, clinical validation, and regulatory records in Evidence Position order.
Evidence position
Publications, clinical validation, and regulatory records connected to this Company appear here.
Research
Publications & preprints
Sustained Drug Exposure Drives Efficacy in Mice: PK/PD Analysis of Corallopyronin A against Wolbachia using Physiologically Based Absorption Modeling.European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences · Aug 15, 2026
Strategies for pediatric dose derivation from population pharmacokinetic models.Journal of pharmacokinetics and pharmacodynamics · Jul 29, 2026
Mechanistic understanding of LAI suspension intramuscular depot formation: A physicochemical perspective.Journal of controlled release : official journal of the Controlled Release Society · Jul 13, 2026
Population Pharmacokinetic, Exposure-Response Efficacy and Safety Analyses of Favezelimab in Patients With Solid Tumors.Clinical and translational science · Jul 1, 2026
Quantitative Systems Toxicology Model Predicts Obeticholic Acid-Associated Liver Injury in Metabolic Dysfunction-Associated Steatotic Liver Disease.Clinical pharmacology and therapeutics · Jun 22, 2026
RENAsym, a quantitative systems toxicology platform model, designed to predict drug-induced kidney injury indicates polymyxin B and valproate overdose toxicity potential while simultaneously demonstrating acetaminophen and valproate safety at therapeutic levels.Toxicological sciences : an official journal of the Society of Toxicology · Jun 5, 2026
Clinical validation
Clinical-trial records
No linked records are currently available.
Regulatory
Regulatory records
No linked records are currently available.
04 · Company-reported outcomes
Outcomes and case studies
Company-reported outcomes and customer stories are distinct from linked Research Intelligence evidence.
30+ years
Translating rigorous science into trusted tools
280+ clients
Total client base
19 out of 20 top pharma companies
Market penetration in top pharmaceutical companies
19 out of 20 top pharma companies
Drug development support across discovery, development, clinical operations and commercialization
280+ clients including 19 of top 20 pharma companies
U.S. EPA/NIEHS/NTP
Efficiently screening the Tox21 library using GastroPlus and ADMET Predictor for toxicology assessment
Successful collaboration for several years on Tox21 library screening
U.S. FDA
Enhancement of GastroPlus platform through funded research grants, with software access across most FDA divisions
9 funded grant awards from FDA
05 · Leadership
Leadership team
Leadership profiles and professional links from the current Company record.
No active leadership profiles are currently listed.
06 · Company updates
Updates from Simulations Plus
Recent articles published on Simulations Plus's official website.
No Company updates are currently listed.
07 · HAIC coverage
Coverage and analysis
Health AI Central reporting that mentions this Company.
No HAIC coverage is currently linked to this Company.
08 · Official presence
Company sources and channels
Curated official destinations from the active Company record.
09 · Market pathway
Additional Companies in this Market
Other active Companies in the same market, selected alphabetically from the HAIC directory.
Market context
Drug Discovery & Development
Companies using AI, machine learning, or computational biology to discover new drug candidates, identify drug targets, predict drug efficacy, or accelerate pharmaceutical development. Includes both small molecule and biologics development, precision oncology drug discovery, and AI-driven target identification and molecule design.
Explore the full market directory or compare this Company with additional active profiles.
View all Companies in this market
10 · Pro research
Coming soon
Expanded Company research is in development.
Health AI Central Pro · Coming Soon
Deeper Company research is coming soon.
Pro Research will introduce expanded technical context, linked evidence analysis, and comparative Company research.
Linked research, clinical, and regulatory source pathways.
Expanded product, deployment, integration, and partnership research.
Record-level provenance and review context.