1.Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Sushko, I, Novotarsk     More...

Sushko, I, Novotarskyi, S, Korner, R, Pandey, AK, Cherkasov, A, Lo, JZ, Gramatica, P, Hansen, K, Schroeter, T, Muller, KR, Xi, LL, Liu, HX, Yao, XJ, Oberg, T, Hormozdiari, F, Dao, PH, Sahinalp, C, Todeschini, R, Polishchuk, P, Artemenko, A, Kuz'min, V, Martin, TM, Young, DM, Fourches, D, Muratov, E, Tropsha, A, Baskin, I, Horvath, D, Marcou, G, Muller, C, Varnek, A, Prokopenko, VV, Tetko, IV     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2010, Volume 50, Issue 12, Pages 2094-2111

收錄情况： WOS SCOPUS

WOS核心合集引用: 217  2024影響因子:  5.3  发表年影響因子:  3.822 

2.Molecular Dynamics Simulation, Free Energy Calcuiation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

Yang, Y, Qin, J, Liu     More...

Yang, Y, Qin, J, Liu, HX, Yao, XJ     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2011, Volume 51, Issue 3, Pages 680-692

收錄情况： WOS SCOPUS

WOS核心合集引用: 80  2024影響因子:  5.3  发表年影響因子:  4.675 

3.Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38 alpha MAP Kinase

Yang, Y, Shen, YL, L     More...

Yang, Y, Shen, YL, Liu, HX, Yao, XJ     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2011, Volume 51, Issue 12, Pages 3235-3246

收錄情况： WOS SCOPUS

WOS核心合集引用: 68  2024影響因子:  5.3  发表年影響因子:  4.675 

4.Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis

Xue, WW, Jin, XJ, Ni     More...

Xue, WW, Jin, XJ, Ning, LL, Wang, MX, Liu, HX, Yao, XJ     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2013, Volume 53, Issue 1, Pages 210-222

收錄情况： WOS SCOPUS

WOS核心合集引用: 61  2024影響因子:  5.3  发表年影響因子:  4.068 

5.Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis

Xue, WW, Ban, YH, Li     More...

Xue, WW, Ban, YH, Liu, HX, Yao, XJ     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2014, Volume 54, Issue 2, Pages 621-633

收錄情况： WOS SCOPUS

WOS核心合集引用: 57  2024影響因子:  5.3  发表年影響因子:  3.738 

6.In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease

Li, SY, Li, JZ, Ning     More...

Li, SY, Li, JZ, Ning, LL, Wang, SP, Niu, YZ, Jin, NZ, Yao, XJ, Liu, HX, Xi, LL     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2015, Volume 55, Issue 9, Pages 2015-2025

收錄情况： WOS SCOPUS

WOS核心合集引用: 38  2024影響因子:  5.3  发表年影響因子:  3.657 

7.Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores

Tetko, IV, Solov'ev,     More...

Tetko, IV, Solov'ev, VP, Antonov, AV, Yao, XJ, Doucet, JP, Fan, BT, Hoonakker, F, Fourches, D, Jost, P, Lachiche, N, Varnek, A     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2006, Volume 46, Issue 2, Pages 808-819

收錄情况： WOS SCOPUS

WOS核心合集引用: 57  2024影響因子:  5.3  发表年影響因子:  3.423 

8.Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

An, XL, Lu, SY, Song     More...

An, XL, Lu, SY, Song, K, Shen, QC, Huang, ML, Yao, XJ, Liu, HX, Zhang, J     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2019, Volume 59, Issue 1, Pages 597-604

收錄情况： WOS SCOPUS

WOS核心合集引用: 21  2024影響因子:  5.3  发表年影響因子:  4.549 

9.Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations

Zhou, Shuangyan, Zhu     More...

Zhou, Shuangyan, Zhu, Yongchang, Liu, Huanxiang, Yao, Xiaojun     Less

Journal of Chemical Information and Modeling[1549-9596], Published 2019, Volume 59, Issue 5, Pages 1909-1918

收錄情况： WOS SCOPUS

WOS核心合集引用: 17  2024影響因子:  5.3  发表年影響因子:  4.549 

10.Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation

Yang, YW, Wu, ZX, Ya     More...

Yang, YW, Wu, ZX, Yao, XJ, Kang, Y, Hou, TJ, Hsieh, CY, Liu, HX     Less

JOURNAL OF CHEMICAL INFORMATION AND MODELING[1549-9596], Published 2022,

收錄情况： WOS SCOPUS

WOS核心合集引用: 10  2024影響因子:  5.3  发表年影響因子:  5.6