Solutions-2 - StoneWise AI

Small Molecule Drug Design AI Platform and Customized Model Training Services

Based on powerful generative AI capabilities, centered on the multimodal AI 3D molecule generation model, we build full-process generation and evaluation tools from HIT discovery to preclinical drug candidate optimization, and integrate wet experiment data to create a Drug Design Copilot.

Multimodal AI 3D Molecule Generation Model & Small Molecule Drug Design AI Platform

Scenario 1

Follow/Optimization and Iteration：generation based on fixed fragments of reference molecules

Scenario 2

FIC/BIC：De Novo generation based on empty pocket

MolVado™, Multimodal AI 3D Molecule Generation Model

Diverse Molecular Design Scenarios: Generated drug molecules with novel scaffold structures and rational molecular conformations based on empty protein pockets; or generate drug-like molecules based on single/multiple fixed molecular fragments;

Industry-oriented Evaluation Standards: Generated compounds structurally similar to known active molecules based on protein pockets, guaranteeing their drug-likeness;

Validity Evaluation: Evaluate 2D structural rationality and 3D conformational rationality of generated results to filter out molecules with irrational structures;

Online Optimization and Iterative Generation: Modification and marking of generated molecules, enabling iterative generation based on selected molecules to progressively optimize the target molecules.

Interaction Fingerprint Analysis of Molecular Dynamics Trajectories (MD-IFP Analysis)

The AI-powered MD-IFP analysis tool of MolVado™ overcame the limitations of static structures.

By utilizing molecular dynamics simulations with AI-assisted analysis, the tool enables researchers to reveal key conformational changes and automatically identify the representative binding poses.

Relative Binding Free Energy (RBFE)

The relative binding free energy (RBFE) solution of MolVado™, powered by Thermodynamic Integration (TI), delivered chemically accurate (1 kcal/mol level) predictions of binding free energy differences between structurally similar molecules.

The RBFE calculation tool has been validated across diverse targets, including kinases, apoptosis proteins, proteases, etc., which can provide reliable activity predictions to complement or partially replace experimental measurements.

Torsional Energy Scan

The torsion energy scanning tool of MolVado™ integrates double-hybrid density functional theory (DFT) methods with AI-powered prediction to deliver reliable conformational analysis.

With its proprietary fragmentation algorithm and asynchronous scanning algorithm, it can minimize the impact of structural errors on torsional energy scanning results, reliably explore low-energy conformations, and effectively capture the most stable conformational states. In addition, it natively supports implicit solvent models, enabling direct simulation of biologically relevant environments, bridging the accuracy gap between gas-phase calculations and condensed-phase experimental observations.

Substructure Search

MolVado™ has a comprehensive database of more than 10 million drug-like small molecules from global patents and literature with an over 95% coverage rate and monthly updates.

Users can select molecular fragments generated by the model or upload themselves and directly link to key information, such as patent numbers, assignees, publication details, and literature DOIs.

MolVortex, Data Governance & Customized Model Training Services

Built on the standard version of MolVado™, data is directionally collected and managed according to the current pipeline development

needs. Simultaneously, through interaction with large language models, wet-lab experimental data, expert cognition, and prior knowledge

are integrated to impose constraints on the generation and screening processes, thereby enhancing the model's generative capabilities.

Compound Physical Library & Screening Services

Leveraging proprietary High-Throughput Virtual Screening (HTVS) workflows, high-quality compound libraries for high-throughput

screening (HTS), and AI-assisted rational design, HitChem has built the compound library with the globally most diverse compound

library. To date, it has helped clients discover over 20 early-stage candidates targeting differentiated mechanisms. Many of these

projects have progressed into preclinical and clinical development.

Start Your Intelligent Drug Design Journey

MolVado Small Molecule Drug Design Platform – Empowering Your R&D Breakthroughs

产品&服务

StoneWise (HK) Limited

BD Inquiries: bd@stonewise.cn

Customer Service: support@stonewise.cn

Investment Inquiries: ir@stonewise.cn

Media Inquiries: pr@stonewise.cn

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Address (Shanghai): A3018, No. 1077 Zhang Heng Road, Pudong New Area, Shanghai