HIV-1逆转录酶 S-DABOs 分子对接 基于场的三维定量构效关系HIV-1逆转录酶抑制剂是鸡尾酒疗法,即高效抗逆转录病毒治疗的主要组成成分,S-DABO系列化合物及其类似骨架对HIV-1逆转录酶表现出良好的抑制活性。本文基于公共骨架叠合的方法生成了基于场的三维定量构效关系模型(Field-based QSAR model),并通过高斯立体场...
A three-dimensional quantitative structure activity relationship (3D- QSAR ) study was carried out on a dataset of 62 cinnamoyl derivatives as human immunodeficiency virus-1 integrase ( HIV-1 IN) inhibitors using k -nearest neighbor molecular field analysis ( k NN-MFA). QSAR models were developed...
Physics-based molecular modeling of biosurfactants Learn More Materials Science Development of Scalable and Generalizable Machine Learned Force Field for Polymers Learn More Materials Science High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Ap...
The CoMFA analysis process begins by selecting a series of compounds for the QSAR study and splitting them into two groups representing the training set and the test set. The training set is used to develop the mathematical functions describing the QSAR and the test set to test the validity of...
1.Studies on quantitative structure activity relationship (QSAR) with CoMFA for the bioactivities of a series of sulfonamide hydroxamic acid HDAC inhibitors were carried out successfully,and a good cross validated correlation (q2=0.应用比较分子力场(CoMFA)法对一系列磺胺基羟肟酸类HDAC抑制剂进行了结构活...
Ewees AA, Abualigah L, Yousri D, Algamal ZY, Al-Qaness MA, Ibrahim RA, Abd Elaziz M (2021) Improved Slime Mould Algorithm based on Firefly Algorithm for feature selection: A case study on QSAR model. Eng Comput 1–15. https://doi.org/10.1007/s00366-021-01342-6 Fan Q, Huang H...
Based on the increased resolution achieved in NMR on adsorbed molecules, various methods are proposed to determine the mobility of adsorbed species. 1 H NM... U Schwerk,D Michel - 《Colloids & Surfaces A Physicochemical & Engineering Aspects》 被引量: 10发表: 1996年 Temperature-dependent confor...
QSARBinding affinityMachine learningMultiple-instance learningFree-energy perturbationPose predictionConfidence estimationWe introduce the QuanSA method for inducing physically meaningful field-based models of ligand binding pockets based on structure-activity data alone. The method is closely related to the Q...
Journal of Chemical Information & ModelingRucker C, Rucker G, Meringer M (2007) y-Randomization and its variants in QSPR/QSAR. J Chem Inf Model 47:2345-2357. doi:10. 1021/ci700157b C Rücker,G Rücker,M Meringer - 《Journal of Chemical Information & Modeling》 被引量: 481发表: 2007...
These scopes and meanings may refer to such diverse data types and uses as: catalogues of self-identified nano-enabled products on the market; efforts to derive nano-specific quantitative structure activity relationships (QSARs); or estimating environmental concentrations based on a mixture of ...