Virtual Prediction of Manufacturability Assessment and Improvement

The term "medicinal properties" refers to the early evaluation of preliminary pharmacodynamic studies, pharmacokinetic properties, and safety, and has the property of being developed into drug potential. It is specifically defined as having a safety property sufficient to enable the active compound to enter clinical Phase I trials and ADME properties. The establishment and judgment of adult medicine have to go through a long process. The drug can enter the body through different administration routes, from the administration to the drug effect through the drug phase, the drug dynamic phase, and the pharmacodynamic phase. The basic processes of drug transport and alteration in the body include absorption, distribution, metabolism, and excretion. The process of drug absorption in the body determines whether it becomes a drug, that is, the drug's drug-forming properties. Creative Biolabs focuses on the use of computer simulation to comprehensively detect, evaluate and improve the physicochemical properties of drugs, and improve drug medicinal properties.

The viscosity of a drug molecule refers to the ability of a drug to aggregate together and is a physical change. The drug is too thick, which will cause the drug to disintegrate slowly, which is not conducive to the absorption of the patient; the drug is not sticky enough, and it is difficult to make granules or tablets, which brings inconvenience to the clinic. Using a computer to simulate hormones can quickly and easily assess the viscosity, which is beneficial to the compound.

The mass of a solute dissolved by a solid substance in a saturated state in 100g of a solvent at a certain temperature is called the solubility of the substance in the solvent. The solubility of drug molecules can greatly affect the drug's drug-forming properties, and poorly soluble drugs need to be made into salts to increase solubility. Computer simulations can be used to measure solubility at different temperatures with short cycles and fast speeds.

Chemistry manufacturing and control (CMC) are mainly in the production process, impurity research, quality research, stability, and research aspects. The research and development of innovative drugs at home and abroad have become hotter, and the research on CMC for innovative drugs has received more and more attention. The CMC information in the IND generally includes the drug substance, the composition of the preparation, the production process, stability and production control, the placebo information (especially in the clinical phase III), the external label of the drug, and the environmental assessment information. The purpose is to fully prove Manufacturers can continuously produce and provide consistent and uniform test samples.

The stability of a chemical drug (raw drug or formulation) refers to its ability to retain physical, chemical, biological, and microbiological properties. Drug molecules are prone to aggregation when they are unstable and finally precipitates. Therefore, the phenomenon of aggregation is also an indispensable item in the evaluation of drug-making properties.

With the rapid development of technology and medical care, protein drugs and antibody drugs also provide new hope for patients. However, this part of the drug is still limited in clinical use because it is easy to cause an immune response in a patient. Immunogenicity testing of drugs is also an important measure of whether a drug can enter clinical trials. The evaluation of drugs by computer technology can greatly shorten the detection time so that drugs can enter the clinic more quickly and safely.

In general, poorly soluble drugs are also difficult to biodegrade in the body and are likely to accumulate in the affected area of blood vessels or tumors, causing unnecessary side effects and inconvenience to clinical use. Clinically, there are five main methods for improving biodegradation: (i) ultrasonic dispersion, (ii) adsorption on silica gel, (iii) dispersion using an emulsifier, (iv) dispersion with silicone oil, and (v) Dispersed with an emulsifier and silicone oil. However, the preparation of these methods has great limitations and has great requirements for drug selection. The use of computer technology improvements can greatly evaluate and improve the biodegradation of various types of drugs, greatly shortening the evaluation cycle and advancing the testing process.

FpClass workflow. Fig.1 FpClass workflow. (Kotlyar, 2015)

Creative Biolabs provides a variety of medication evaluations to improve the structure or physical properties of the compound. If you need virtual prediction of manufacturability assessment and improvement, please contact us and we will provide you with technical support and services as soon as possible.


  1. Kotlyar, M.; et al. In silico prediction of physical protein interactions and characterization of interactome orphans. Nature Methods.2015, 12: 79-84.

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