Medical Information

TargetRx's world-class R&D platform

2021-10-14 Views:


Drugs Targeting at Allosteric & Orthosteric Sites

We make full use of the advantages of allosteric and orthosteric ligands through the novel mechanism of dual regulation or multi-regulation to achieve a new generation of cancer treatment and precision medicine.

Overcoming drug resistance: The drugs act on different sites and exert distinct mechanisms.

High selectivity: At allosteric sites, protein folds with low homology in amino acid sequence and low structural similarity.

Overcoming undruggable targets: Orthosteric sites lack proper pockets or have a relatively high concentration of natural substrate with a strong affinity to the active sites.

Precise regulation: Drugs targeting allosteric sites adapt to the protein function window and regulate protein function bi-directionally.

Drug combination: Synergistic effect to improve bioactivity properties which reduces the required dosing amount and, relieve toxicity and side effects.


Approaches for drug design comprises structure-based rational drug design strategies and state-of-the-art computer-aided drug design technologies. Computational chemistry tools and software are incorporated or introduced in our R&D platform, such as Modeller, Rosetta, DOCK, Gromacs, NAMD, NWChem, Sybyl, Schrodinger, MOE, gaussian, Openeye, Amber, etc. Besides, CPU/GPU large-scale high-performance computer clusters are deployed. Consequently, long-term, stable, and ultra-fast homology modelling, virtual screening, molecular dynamics optimization, quantum chemical calculation, QM/MM calculation, pharmacophore modelling, 3D-QSAR model construction, de novo drug design, fragment-based drug design, ADMET evaluation, etc. are ensured to improve hit rate, shorten the drug development cycle and reduce risks.


The AIDD(artificial intelligence-aided drug design)platform combines the advanced algorithms(e.g. Markov models, random forest models, feed-forward neural networks, convolutional neural networks, and reinforcement learning), working with the TGRXDB, an in-house database. TGRXDB, a big data platform of drug discovery, consists of customized libraries of accurate bioactivities and small-molecule structure information as well as mapped molecular topology (MT) of the structure of ligands and targets. Additionally, we conduct molecular simulations, 2D/3D molecular descriptors mapping, enabling effective identification of the catalytic sites & allosteric sites, automated De Novo design of ligands with novel scaffold, and prediction of their activities and pharmacological properties. With gradual improvements, the TGRXAI platform intends to be one of the high-performance and highly accurate AI platforms internationally.


The fragment-based drug design (FBDD) approach is one of the principal strategies of modern drug discovery. In recent years, several First-In-Class drugs have been successfully approved and marketed through this method. It is estimated that there are about 43 candidates currently in the clinical research stage. TGRX's ligand-based database consists of drug-like fragments and specific pharmacophore features. Combining with CADD and AIDD technologies, we are exploring novel catalytic sites & allosteric sites of undruggable targets as well as designing highly selective and biologically active compounds. These drug-like fragments give rise to high ligand efficiency and provide more opportunities for growing the number of hits.

Chemical & Biological Testing Platform

TGRX chemical and biological testing platform is an integrated platform, embracing multiple early phase drug discovery technologies ranging from target identification and validation, compound design and chemical synthesis to biological testing.

Chemical synthesis platform: Utilizing international leading instruments and equipment, and adopting fragment synthesis, combinatorial chemistry, microwave reaction, and other means to improve synthesis efficiency.

Chemical analysis platform: Applying HPLC, LC-MS-MS, liquid chromatography-triple quadrupole ion trap mass spectrometry instrument, and other equipment.

Biological testing platform: Biological testing of compounds, including enzymes, cell biological activity testing, metabolite identification, etc.

Additionally, TargetRx cooperates with top Contract Research Organizations (CROs) (WuXi AppTec, Pharmaron, etc.) to improve R&D quality, accelerate the R&D process of new drugs, and reduce R&D costs.

Clinical Trials

To enforce the protection of human participants' rights and validity of data in clinical studies, TargetRx has deep cooperation with well-known clinical trial institutions in China (Peking University Institute of Hematology, Sun Yat-sen University Cancer Center, etc.). We strive to have every clinical trial led by renowned experts and professors from home and abroad to ensure the safety and efficacy of new drugs and to bring the best clinical benefits to patients.