2012; Bursavich et al., 2013). In the current study Pyrrolo pyridine derivatives were used to develop 3D-QSAR models for designing of TTK inhibitors with improved activity. To the best of our ...

本研究针对结肠癌治疗难题，聚焦查尔酮类似物的抗结肠癌活性，通过QSAR建模和分子对接技术，筛选并预测了潜在的抗结肠癌化合物，为新型抗癌药物研发提供了重要依据，具有显著的科学意义和应用前景 结肠癌是全球最常见的癌症之一，其发病率和死亡率均 ...

You can create a release to package software, along with release notes and links to binary files, for other people to use. Learn more about releases in our docs.

This workflow combines two rigorous computational approaches: 3D-quantitative structure activity relationships (3D-QSAR) with shape and electrostatic descriptors2, and free energy perturbation (FEP) ...

Enhanced transparency and exchange of information to put an end to bank secrecy and fight tax evasion and avoidance ...

from torch_geometric.graphgym.utils.agg_runs import agg_runs from torch_geometric.graphgym.utils.comp_budget import params_count from torch_geometric.graphgym.utils.device import auto_select_device ...

Drug Discovery Informatics Market Growth & TrendsThe global drug discovery informatics market size is anticipated to reach ...

College of Bee Science and Biomedicine, Fujian Agriculture and Forestry University, Fuzhou, Fujian 350002, P. R. China Key Laboratory of Biopesticide and Chemical Biology, Ministry of Education, ...