分子探索3D
MolExplorer3D

• Stimulate your inspiration by effectively explore compound scaffolds that can potentially bind to specific targets.

• Based on the target structure, use deep learning technology to generate molecules with good drug-like properties and high potential binding ability.

分子优化3D
MolOptimizer3D

• Optimize the structure of hit/lead-based on binding affinity, druggability, and synthesis feasibility.

• Improve biological activity as well as pharmacokinetic properties.

• Reduce toxicity to obtain safe and effective drug candidates for subsequent development.

分子搜索
MolSearcher

• Search other potential active small molecules based on reference ligands.

• Use multi-dimensional similarity index based on deep learning to expand the search of chemistry space.

分子评估
MolEvaluator

Use a variety of models that integrate artificial intelligence and computer-aided drug design to evaluate the multi-dimensional properties of a compound

• Physical and chemical properties
• ADMET properties
• Druggability
• Synthesis feasibility
• Docking scoring and pharmacophore matching scoring

etc.

虚拟筛选
MolDOCKingVS

• Virtual screening with artificial intelligence can quickly screen ultra-large-scale compound libraries and increase the probability of obtaining highly active compounds.

逆合成分析
MolSynthesize

• The synthesis process of new molecules either by generation or modification is not easy. Therefore, solving the synthesis problems of the designed molecules is the key step for actual verification.

• Reverse synthesis analysis based on fast heuristic enhanced tree search algorithm helps synthesizers arrange the order of experiments and obtain compounds faster.

• Evaluating the synthesis feasibility and potential synthesis methods of compounds.

互动分子设计
MolInteractive

• The incorporation of human expertise and artificial intelligence via a well-designed interactive molecular design process is an ideal way to improve the success rate of design, which makes the design process stable and controllable.

分子数据挖掘
MolDataMiner 

• Use combined advanced deep learning technology (natural language processing technology, image recognition technology, graph neural network technology, etc.) to build a knowledge graph.