探索精选案例、学术成果及更多技术资源

学术发表

学术发表, 小分子药物发现

Application scenario-oriented molecule generation platform developed for drug discovery

学术发表, 小分子药物发现

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

学术发表, 小分子药物发现

Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study

学术发表

Cocrystal Synthesis through Crystal Structure Prediction

学术发表

Effect of Polymer Additives on the Crystal Habit of Metformin HCl

学术发表

Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations

学术发表, 小分子药物发现

DORN1 and GORK regulate stomatal closure in Arabidopsis mediated by volatile organic compound ethyl vinyl ketone

学术发表

Structural identification of vasodilator binding sites on the SUR2 subunit

刊物, 药物固体形态研发

晶研谈 Vol.01

学术发表

Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO

学术发表

Boosting the predictive performance with aqueous solubility dataset curation

学术发表

Emerging Landscape of Computational Modeling in Pharmaceutical Development