AIDD software | FEP | Antibody Design

MaXFlow in Life Science

Molecular Simulation and Artificial Intelligence Platform

MaXFlow integrates CADD & AIDD to streamline workflows, enabling drug discovery through advanced FEP simulations, Data & AI-driven insights, and robust tools for ADMET prediction and antibody design.

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Unleash Molecular Insights, Accelerate Drug Discovery

MaXFlow revolutionizes drug discovery at the intersection of computational chemistry and artificial intelligence. By integrating advanced Computer-Aided Drug Design (CADD) and Artificial Intelligence for Drug Discovery (AIDD), MaXFlow optimizes data management, enhances visualization, and provides deep molecular insights. The platform’s minimal coding requirements, streamlined workflows, and adherence to rigorous scientific standards make it an indispensable tool for driving intelligent, data-driven innovation in drug discovery.

Key Features

Molecular Docking & Free Energy Calculations

Perturbation (FEP) & Alchemical Transfer Method (ATM): Accurately simulate interactions between small molecules and target proteins, predicting binding affinities and modes of action to guide lead compound optimization, reducing the time and cost associated with experimental validation.

Machine Learning-QSAR Modeling

Leverage AI-powered QSAR modeling to link chemical structures with biological activities, uncovering insights that drive drug discovery. This innovative approach enables researchers to design more potent, selective compounds with optimized drug-like properties, enhancing efficiency and precision in pharmaceutical research and development, and accelerating the journey from concept to breakthrough therapies.

De Novo Design

Utilize AI-driven design models to generate novel molecular structures, systematically exploring chemical space to accelerate drug discovery. This advanced approach identifies innovative drug candidates with enhanced efficacy, selectivity, and reduced side effects, empowering researchers to create optimized compounds that meet therapeutic needs while streamlining the design and development process in pharmaceutical innovation.

ADME/T Prediction

Harness AI-powered ADMET prediction to evaluate absorption, distribution, metabolism, excretion, and toxicity profiles of compounds early in the drug discovery process. This advanced approach enables researchers to identify and prioritize molecules with favorable drug-like properties, reducing attrition rates, optimizing resources, and improving the overall success of pharmaceutical development pipelines.

Virtual Screening

Efficiently screen vast compound libraries to identify high-potential candidates, accelerating hit identification and lead optimization, and enhancing the overall speed and effectiveness of the drug discovery process.

Revolutionizing Protein Design with AI and Computational Chemistry

MaXFlow combines the power of molecular simulation with AI-driven innovations to transform protein design, antibody engineering, and enzyme optimization. By integrating advanced molecular dynamics simulations with machine learning algorithms, MaXFlow enables rapid, accurate predictions of molecular structures and functionalities, setting new standards in bioengineering precision.

Structure-Based Protein Engineering

Design and optimize protein and antibody therapeutics based on their 3D structures to enhance binding affinity, specificity, and stability, driving the development of more effective biotherapeutics.

Deep Learning for Antibody Affinity Maturation

Utilize deep learning algorithms to iteratively optimize antibody binding, enhancing therapeutic potential while reducing off-target effects, crucial for developing safer, more targeted treatments.

Peptide Design & Optimization

Use computational tools to design peptide sequences with desired therapeutic properties, such as enhanced cellular penetration or improved target selectivity, unlocking new therapeutic avenues.

Conformational Analysis

Analyze the dynamic behaviors of large biomolecules, predicting conformational changes that impact function, stability, and immunogenicity, providing insights critical for therapeutic development.

AI-Powered Protein-Protein Interaction Prediction

Predict and analyze complex protein-protein interactions using advanced AI algorithms, aiding in the discovery of antibodies or peptides that target specific protein-protein interactions (PPIs), paving the way for novel therapeutic approaches.

Transform Complex Simulations into Easy-to-Use Apps

MaXFlow’s unique “APP release” feature converts complex modeling, simulation, and multi-algorithm workflows into simple, automated applications. This makes it easy for experimental scientists to design microstructures, build virtual libraries, and predict properties, even without extensive computational expertise.

Seamless Data Integration with SDH

MaXFlow integrates with the SDH platform, breaking data silos and enabling seamless data flow between research functions. It connects with iLabPower for direct access to experimental data and provides public and private databases，such as CheMBL and BindingDB, facilitating intelligent data analysis and support for AI-driven predictions.

Platform-Level Benefits Over Traditional Software

Unlike traditional desktop simulation software, MaXFlow is a platform-level solution that provides robust file management, user role, and permission management features to ensure data security. This approach enhances collaboration within teams, supports internal knowledge transfer, and facilitates the accumulation of valuable data assets, safeguarding your company’s investment and promoting long-term innovation.

Key Benefits for Your Organization

Accelerate Drug Discovery: Reduce time-to-market by streamlining workflows, automating complex processes, and integrating AI-driven predictions to prioritize high-potential candidates.
Enhance Data-Driven Decisions: Utilize advanced analytics and machine learning models to guide compound design, predict biological activity, and optimize drug properties, leading to smarter, faster decisions.
Reduce R&D Costs: Optimize experimental designs and reduce reliance on costly trial-and-error methods, cutting down the overall cost of drug development.
Improve Collaboration and Knowledge Sharing: MaXFlow’s platform-level management supports seamless collaboration, secure data sharing, and the preservation of research knowledge, helping your team work more efficiently.
Protect Your Investment: With platform-level security, MaXFlow ensures that all research data is secure, compliant, and accessible, turning data into a valuable, protected asset for your organization.