The small molecule drug design system of the BDE.top platform is an AI-aided drug design platform for drug researchers, based on the company's big data asset accumulation and cutting-edge scientific research experience, including molecular virtual screening, generation, optimization and other functions, designed to help drug researchers shorten the time of drug development.
Molecular Virtual Screening
Rapid screening of potentially active compounds for a given target in large-scale molecular libraries based on deep learning models. Based on the large-scale activity database, the model has better prediction accuracy and generalization performance, and can be used for data collection and model fine-tuning specifically for the target to obtain better performance.
Automated molecular generation for target structures, following pharmacological constraints. The model provides a large list of possible molecules with superior properties under the premise of meeting the constraints, which is the basis for subsequent molecular design and optimization.
With the help of binding ability, binding conformation and admet properties prediction model, after obtaining experimental data feedback, small molecules with novel structures and meeting the requirements of various properties are quickly obtained for synthesis and verification.