AI solutions for drug discovery and development

We build AI and ML solutions that help pharmaceutical and biotechnology companies, CROs, and researchers speed up R&D pipelines. Rely on advanced data science to identify therapeutic targets faster, optimize candidate drugs, and make trials more efficient.

15+

pharma AI/ML consultants

50+

engineers specializing in pharma, biotech and CRO

40+

AI-driven drug R&D projects delivered

We build AI and ML solutions that help pharmaceutical and biotechnology companies, CROs, and researchers speed up R&D pipelines. Rely on advanced data science to identify therapeutic targets faster, optimize candidate drugs, and make trials more efficient.

15+

pharma AI/ML consultants

50+

engineers specializing in pharma, biotech and CRO

40+

AI-driven drug R&D projects delivered

Innowise embeds AI and ML across the entire drug discovery pipeline to solve real bottlenecks and improve decision-making at each step.

  • Target identification and validation
  • Hit discovery and hit-to-Lead
  • Lead optimization
  • Preclinical studies
  • Clinical trials and NDA
  • Regulatory approval
  • Post-marketing surveillance

Target identification and validation

Prioritize high-confidence targets by mining multi-omics and literature with AI to surface disease drivers and biomarker links. Validate the biology early with model-based evidence so you commit resources only to targets with therapeutic plausibility and tractability.

Hit discovery and hit-to-Lead

Rapidly narrow vast libraries with virtual screening that predicts binding and drug-likeness before you enter the lab. Advance only the most promising hits and convert them into leads faster with data-driven selection and early liability filtering.

Lead optimization

Iterate molecules digitally using predictive ADMET and multi-parameter optimization to balance potency, selectivity, and safety. Generate and rank analogs computationally so chemists synthesize fewer, better candidates.

Preclinical studies

De-risk candidates with ML models that forecast efficacy, exposure, and toxicity from in vitro and in vivo data. Focus experiments where they matter most using PK/PD simulations and early safety signal detection.

Clinical trials and NDA

Design smarter studies with AI that refines inclusion criteria, sample sizes, and endpoints to boost power and reduce timelines. Monitor trial data in near real time to detect efficacy trends and safety issues early, strengthening your NDA package.

Regulatory approval

Streamline submissions with traceable, explainable models, compliant data pipelines, and audit-ready documentation. Demonstrate benefit–risk with consistent analyses that align with FDA and EMA expectations.

Post-marketing surveillance

Continuously scan real-world data, literature, and patient reports with NLP to surface emerging safety signals faster. Act on validated insights with automated case triage and dashboards that support proactive risk management.

Target identification and validation

Prioritize high-confidence targets by mining multi-omics and literature with AI to surface disease drivers and biomarker links. Validate the biology early with model-based evidence so you commit resources only to targets with therapeutic plausibility and tractability.

Hit discovery and hit-to-Lead

Rapidly narrow vast libraries with virtual screening that predicts binding and drug-likeness before you enter the lab. Advance only the most promising hits and convert them into leads faster with data-driven selection and early liability filtering.

Lead optimization

Iterate molecules digitally using predictive ADMET and multi-parameter optimization to balance potency, selectivity, and safety. Generate and rank analogs computationally so chemists synthesize fewer, better candidates.

Preclinical studies

De-risk candidates with ML models that forecast efficacy, exposure, and toxicity from in vitro and in vivo data. Focus experiments where they matter most using PK/PD simulations and early safety signal detection.

Clinical trials and NDA

Design smarter studies with AI that refines inclusion criteria, sample sizes, and endpoints to boost power and reduce timelines. Monitor trial data in near real time to detect efficacy trends and safety issues early, strengthening your NDA package.

Regulatory approval

Streamline submissions with traceable, explainable models, compliant data pipelines, and audit-ready documentation. Demonstrate benefit–risk with consistent analyses that align with FDA and EMA expectations.

Post-marketing surveillance

Continuously scan real-world data, literature, and patient reports with NLP to surface emerging safety signals faster. Act on validated insights with automated case triage and dashboards that support proactive risk management.

Our AI/ML services for pharma, biotech and research

Tap into a full spectrum of services to bring AI into your discovery effort, each being a consultative engagement focused on delivering outcomes first, then building the technology.

427

Custom AI/ML model development

Implementing a predictive tool tailored to speed up your specific research tasks. Work with our data scientists to define use cases and then engineer solutions that integrate seamlessly with your R&D workflows.

426

AI-driven data engineering & integration

Building robust pipelines to collect, clean and combine your structured and unstructured data, such as genomic sequences, assay results, chemical libraries, literature, etc. Get high data quality and structured access, whether on cloud platforms or secure on-prem environments.

491

Predictive modeling & analytics

Developing end-to-end analytics solutions such as interactive dashboards and simulation engines to help your scientists explore AI-driven predictions. Enable teams to run “what-if” scenarios, visualize multidimensional results, and generate reports in compliance with pharma regulations.

434

Cloud & high-performance computing

Setting up and managing GPU/CPU clusters on AWS, Azure or hybrid clouds to train models and run large-scale simulations. Spin up secure, HIPAA/GxP-compliant environments for R&D to use big data without IT or regulatory headaches.

494

AI-powered simulation & generative modeling

Applying advanced generative AI and physics-based simulation to expand chemical exploration. Automate in silico experiments to discover new frontiers and focus lab efforts on the most promising candidates.

Key benefits of AI/ML in drug discovery and development

Partner up with Innowise to reap the transformative benefits AI-driven drug discovery brings to pharma R&D, such as:

Faster, cost-efficient R&D

Shorten development timelines and cut R&D costs by automating target screening and compound evaluation, with projects taking months instead of years and freeing up budget and resources.

More effective drug candidate

Optimize leads for efficacy and safety as AI selects compounds with better target engagement and reduced toxicity, allowing you to achieve higher hit rates and fewer late-stage failures.

Smarter clinical trials

Run trials faster and with higher success rates by using AI to identify predictive biomarkers and optimal patient cohorts.

Greater predictive insight

See risks and opportunities early as AI models bring powerful forecasting to your pipeline, from virtual pharmacology simulations to liability prediction.

Drug repurposing

Reveal new use cases for existing drugs by mining biological and clinical data. Open quicker paths to the clinic, since safety profiles already exist.

Medicina personalizzata

Let AI tailor therapies to individuals by analyzing their genetics and treatment response, then recommending the most effective drug regiment.

Miglioramento del reclutamento dei pazienti

Use AI-powered analytics to identify ideal candidates for clinical trials based on a comprehensive analysis of patient data, including medical history, demographics, and genetic information.

Enhanced screening

Identify promising drug candidates with far greater efficiency than before with AI automating high-throughput screening of vast compound libraries.

Formulazione ottimizzata del farmaco

Improve drug efficacy, administration, and patient compliance as AI models analyze ingredient interactions and predict optimal formulations.

Parlare con gli esperti

Ready to bring these advantages to your R&D? Get started today by speaking with our AI/ML experts and exploring a tailored implementation plan.

Innowise case studies in drug discovery with AI

  • Automating molecular property prediction
  • Enhancing PK/PD modeling
  • AI-driven pharmacovigilance

Automating molecular property prediction

Innowise built a custom ML pipeline to predict aqueous solubility of novel small-molecule inhibitors. Using experimentally measured solubility data to train our model, we achieved an R² of ~0.75 on validation. This model now screens virtual libraries to rank compounds by solubility before synthesis. As a result, chemists can focus on candidates with the best drug-like profiles, accelerating lead optimization without costly lab tests.

Enhancing PK/PD modeling

We improved a pharmacokinetic model (GastroPlus PBPK) for hepatic clearance by integrating machine learning. By combining gradient boosting with graph neural networks, the new hybrid model reached an R² of 0.82 in cross-validation. It reduced average prediction error (fold error) from 2.5 to 2.0 compared to traditional methods, giving much more reliable dose and exposure predictions. This AI-enhanced PK model now supports better-informed dosing decisions in preclinical planning.

AI-driven pharmacovigilance

Innowise created an AI system to monitor social media for adverse drug reaction (ADR) signals. Using natural language processing on Twitter data, our custom classifier achieved an F1-score of 0.78 identifying ADR mentions. Over a 3-month pilot, the system detected several potential safety signals from patient posts, providing early warnings that complemented standard pharmacovigilance. Alerts were forwarded to the drug safety team for follow-up. This approach shows how AI can extend safety monitoring beyond traditional channels.

Automating molecular property prediction

Innowise built a custom ML pipeline to predict aqueous solubility of novel small-molecule inhibitors. Using experimentally measured solubility data to train our model, we achieved an R² of ~0.75 on validation. This model now screens virtual libraries to rank compounds by solubility before synthesis. As a result, chemists can focus on candidates with the best drug-like profiles, accelerating lead optimization without costly lab tests.

Enhancing PK/PD modeling

We improved a pharmacokinetic model (GastroPlus PBPK) for hepatic clearance by integrating machine learning. By combining gradient boosting with graph neural networks, the new hybrid model reached an R² of 0.82 in cross-validation. It reduced average prediction error (fold error) from 2.5 to 2.0 compared to traditional methods, giving much more reliable dose and exposure predictions. This AI-enhanced PK model now supports better-informed dosing decisions in preclinical planning.

AI-driven pharmacovigilance

Innowise created an AI system to monitor social media for adverse drug reaction (ADR) signals. Using natural language processing on Twitter data, our custom classifier achieved an F1-score of 0.78 identifying ADR mentions. Over a 3-month pilot, the system detected several potential safety signals from patient posts, providing early warnings that complemented standard pharmacovigilance. Alerts were forwarded to the drug safety team for follow-up. This approach shows how AI can extend safety monitoring beyond traditional channels.

Why choose Innowise for your AI implementation

When the success of your pipeline depends on speed, accuracy, and compliance, you need a partner who understands pharma. Innowise delivers AI solutions built for drug discovery, backed by scientific rigor and regulatory discipline.

End-to-end drug R&D coverage
Work with one partner from target identification to post-marketing. Our teams design AI for discovery (omics mining, docking, de novo design), build preclinical ADMET/PK models, support clinical analytics, and extend into pharmacovigilance and real-world monitoring — so insights flow without hand-offs across stages.
Multi-omics and literature intelligence, operationalized
Turn noisy genomics, transcriptomics, proteomics, and phenotypic data into actionable targets and biomarkers. We combine omics integration with NLP over scientific literature and trial records to surface disease drivers and validate biology early, reducing false starts before you invest in assays.
Generative design and high-precision virtual screening
Shrink candidate pools fast with ML-driven docking, pharmacophore modeling, and structure-based virtual screening. When structure space is sparse, we apply de novo generators (RNN/GNN/RL) to propose synthesizable molecules optimized for potency, selectivity, and drug-likeness, thus accelerating hit discovery and hit-to-lead.
Predictive ADMET and QSAR that de-risk earlier
Cut expensive wet-lab cycles by using robust QSAR pipelines and multi-parameter optimization to forecast solubility, permeability, metabolism, toxicity, and exposure. Our teams lean on proven descriptor stacks (RDKit/Mordred/PaDEL) and ensemble/deep models to prioritize syntheses and flag liabilities before they surface in animals.
MLOps and HPC that scale on day one
Avoid model drift and fragile experiments. We productionize your pipelines with CI/CD for ML, reproducible data lineage, monitoring, and GPU-ready clusters across AWS, Azure, or GCP so you can screen millions of compounds, retrain on new assays, and audit results reliably.
Built for GxP contexts and regulated workflows
Stay audit-ready from lab to clinic. We build solutions that follow GLP, GCP, and GMP standards, with clear explainability, traceability, and secure data handling. We also support pharmacovigilance, safety signal detection, and quality dashboards to keep you aligned with regulatory requirements.
Interdisciplinary talent you can embed quickly
Move faster with a deep bench of specialists, including AI/ML engineers, bioinformaticians, biostatisticians, data engineers, and clinical programmers. With 2,500+ in-house experts and dedicated life-sciences squads, we can staff niche roles (computational chemistry, MLOps, PV analytics) or spin up full cross-functional teams to match your roadmap.
Reusable accelerators that shorten time-to-value
Start from white-label components instead of a blank page: virtual screening pipelines, multi-omics analysis apps, and lab-data automation demos (e.g., flow cytometry OCR/FCS analytics) that we tailor to your targets, assays, and IT stack. These accelerators compress discovery timelines while keeping your IP and models fully custom.

Strategic partnerships in pharma AI

Logo Novartis. Logo Alliance Medical. Logo ISO 27001. Logo HIPAA. Logo GDPR. Logo Telea. Logo Megaomega. Logo NAIP.
Logo Novartis. Logo Alliance Medical. Logo ISO 27001. Logo HIPAA. Logo GDPR. Logo Telea. Logo Megaomega. Logo NAIP.
Logo Novartis. Logo Alliance Medical. Logo ISO 27001. Logo HIPAA.
Logo Novartis. Logo Alliance Medical. Logo ISO 27001. Logo HIPAA.
Logo GDPR. Logo Telea. Logo Megaomega. Logo NAIP.
Logo GDPR. Logo Telea. Logo Megaomega. Logo NAIP.

Cosa pensano i nostri clienti

Explore verified reviews and customer success stories from organizations we support.

Marco Scarpa Responsabile tecnico di prodotto Beantech S.r.l
logo dell'azienda

"È stata una collaborazione molto intensa ed efficace, tutti gli sviluppatori erano concentrati sugli obiettivi e preparati su tutte le tecnologie che trattiamo".

  • Industria Servizi IT
  • Dimensione del team 6 specialisti
  • Durata 22+ mesi
  • Servizi Sviluppo IoT
Nikolay Orlov CEO KEYtec AG
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"Ciò che mi ha colpito di più di Innowise è stata la capacità di adattarsi alle nostre esigenze specifiche, mantenendo al contempo una tempistica rigorosa. Hanno combinato un approccio incentrato sul cliente con forti capacità di gestione del progetto, assicurando che le consegne fossero di alta qualità e puntuali".

  • Industria Servizi finanziari
  • Dimensione del team 2 specialisti
  • Durata 8 mesi
  • Servizi Servizi gestiti IT
Gian Luca De Bonis CEO E CTO Enable Development OÜ
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"Siamo rimasti colpiti dalla loro flessibilità e dalla disponibilità a trovare soluzioni per le situazioni più difficili. Ci hanno assistito attivamente in ogni tipo di situazione. La volontà del team di fornire risultati ottimali garantisce il successo della partnership".

  • Industria Consulenza informatica
  • Dimensione del team 8 specialisti
  • Durata 36 mesi
  • Servizi Augmentation del personale

Frequently Asked Questions

AI and ML transform the drug discovery process by automating data-heavy, time-consuming steps that traditionally take years. Our models mine multi-omics datasets, scientific literature, and real-world evidence to uncover new therapeutic targets with higher confidence. Virtual screening and de novo molecular design enable rapid hit discovery and lead optimization by predicting binding affinities, ADMET properties, and toxicity profiles before costly lab synthesis. In preclinical and clinical phases, AI improves trial design, patient stratification, and real-time safety monitoring, significantly boosting success rates.

Not necessarily. We can work with your proprietary experimental or clinical datasets, but also integrate publicly available biomedical data such as genomics, proteomics, transcriptomics, and chemical libraries. Our team specializes in data engineering: cleaning, harmonizing, and merging structured and unstructured sources into usable formats. We also design cloud-based data lakes and pipelines that enable ongoing ingestion of lab results, literature, and real-world evidence.

Yes. Every solution is built with regulatory compliance in mind. We follow global standards such as FDA 21 CFR Part 11, EMA guidance, HIPAA, GDPR, and GxP practices (GLP, GCP, GMP). Our processes include full audit trails, explainable AI modules, and validation protocols that align with regulatory submission requirements. For pharmacovigilance and clinical trial systems, we also support integration with CTMS and EDC platforms, ensuring seamless compliance in regulated R&D environments.

Our AI/ML services are designed for the entire life sciences ecosystem. Large pharmaceutical enterprises use them to accelerate discovery pipelines and improve trial efficiency. Biotech startups rely on us to scale quickly without building in-house infrastructure, especially for target discovery and lead optimization. Contract research organizations (CROs) adopt AI to expand their service offerings and gain efficiency in outsourced R&D. Academic research institutions and government labs use our solutions for multi-omics research, biomarker discovery, and translational studies.

We apply enterprise-grade security across all projects. This includes end-to-end encryption of data in transit and at rest, strict access controls, role-based permissions, and secure cloud or hybrid deployment options. Our infrastructure and workflows are aligned with ISO 27001, GDPR, and HIPAA standards. For highly sensitive research, we design validated computer systems that satisfy regulator expectations for auditability and traceability. Protecting patient confidentiality and safeguarding proprietary IP are central to our engagement model.

No, AI is not a substitute for bench science, but a powerful accelerator. It narrows down the vast chemical and biological space to a manageable number of high-probability candidates, reducing trial-and-error and wasted resources. For example, AI-driven QSAR and ADMET predictions help you avoid synthesizing molecules likely to fail due to toxicity or poor bioavailability. Final validation still requires in vitro, in vivo, and clinical studies, but AI ensures those efforts are focused on the most promising candidates.

Timelines depend on data availability, model complexity, and project scope. A proof-of-concept model, such as a virtual screening pipeline or a toxicity classifier, can often be delivered in a few weeks. More comprehensive platforms, including data integration layers, predictive dashboards, and regulatory compliance features, typically take several months. Our iterative approach means you start seeing value quickly, while we continue to expand capabilities in parallel.

Yes. Innowise provides both advisory and technical services. We start with feasibility assessments, AI strategy workshops, and proof-of-concept designs to validate the business case. Once value is clear, we build, deploy, and maintain end-to-end AI systems, including MLOps pipelines, cloud infrastructure, and integrations with lab and clinical systems. We also embed domain specialists into client teams, offering flexible outstaffing of data scientists, bioinformaticians, and ML engineers to support your in-house R&D.

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    Cosa succede dopo?

    1

    Una volta ricevuta ed elaborata la vostra richiesta, vi contatteremo per illustrarvi le esigenze del vostro progetto. Progetto e firmare un NDA per garantire la riservatezza.

    2

    Dopo aver esaminato i vostri desideri, le vostre esigenze e le vostre aspettative, il nostro team elaborerà una proposta di progetto con l'ambito di lavoro, le dimensioni del team, i tempi e i costi stimati con l'ambito di lavoro, le dimensioni del team, i tempi e i costi stimati.

    3

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    4

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