Molecular docking is mainly used to determine the optimal position and orientation of small molecules in protein targets. Although the success of this method depends on the target and software, it is also associated with binding affinity. The quality of protein-ligand interaction can be expressed to some extent by ligand efficiency (LE), that is, the average binding energy of each ligand's non-hydrogen atom. However, most studies of molecular docking predictions favor molecular binding to protein targets with detectable affinity and usable crystal structure.
Figure 1. Process of drug design.
|Project name||Fragment-based Drug Design|
|Timeline||Decide according to your needs.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
CD ComputaBio is a professional and efficient team. The team has more than 40% of employees with master degree, doctor degree and above. Treating customers' projects CD ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us!
A:One of the key advantages of FBDD is speed. By using a fragment-based approach, promising lead compounds can be quickly identified and optimized to create effective drugs. In addition, the FBDD service offers greater accuracy and precision, which means we can reduce the number of false positives and false negatives, leading to more successful drug candidates. We can customize our approach to meet your specific needs.
A: At CD ComputaBio, we offer a range of services that can help you achieve your drug discovery goals. Some of the specific FBDD services we offer include
1. Hit Identification: Our team can help you identify promising lead compounds and optimize them.
2. Lead Optimization: We can assist you in optimizing lead compounds to create highly potent and selective drugs.
3. Fragment Library Design: We can design custom fragment libraries to meet your specific needs and requirements.
A: The following softwares are available for FBDD:
1. Schrödinger: This is a suite of software tools for drug discovery, including molecular modeling, molecular dynamics, and virtual screening.
2. OpenEye: OpenEye is used for molecular modeling and cheminformatics.
3. Cresset: Cresset is used for ligand- and structure-based design.
A: Our FBDD service offers a range of solutions to help you achieve your drug discovery goals quickly and efficiently. Some of the key features of our service include:
1. Customized solutions: We provide customized solutions based on your unique needs, whether you need help with which stage of FBDD or other aspects of drug development.
2. High precision and accuracy: Our FBDD services use the latest algorithms and software to ensure high precision and accuracy, resulting in more successful drug candidates.
A: The metrics for evaluating the performance of generative models can be broadly classified into 3 types depending on the object of evaluation as follows: