Field‐based QSARDockingPharmacophoresThe title compound, C(17)H(22)N(4)O(3), comprises a 1,4-diazepine ring in a twist-boat conformation fused to a pyrimidine ring. The dihedral angle between the pyrimidine and phenyl rings is 80.8(1)°. The crystal packing features N-HO and C-HO ...
Tiwari. (2015) k-nearest neighbor molecular field analysis based 3D-QSAR and in silico ADME/T studies of cinnamoyl derivatives as HIV-1 integrase inhibitors. Medicinal Chemistry Research 24 , 684-700 /V. K., SrivastavM., Tiwari. (2015) k-nearest neighbor molecular field analysis based 3D-...
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...
Rational design of novel anti-microtubule agent (9-azido-noscapine) from quantitative structure activity relationship (QSAR) evaluation of noscapinoids. An anticough medicine, noscapine [(S)-3-((R)4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-...
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...
The present work aimed to develop a Field-based 3D-QSAR model with existing JAK-2 inhibitors. The JAK-STAT pathway is known to play a role in the development of autoimmune diseases, including rheumatoid arthritis, ulcerative colitis, and Crohn's disease. Dysregulation of JAK-STAT is also ...
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...
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation an....
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,静电...
field based 3D-QSAR46 di-substituted benzopyran derivativeBackground: A 3D-QSAR model of KATP channel activation by benzopyran derivatives has been developed using molecular field alignment method. The model based on pED50 values required for myorelaxant activity by 4, 6 disubstituted benzopyrans ...