MuToN Quantifies Binding Affinity Changes upon Protein Mutations by Geometric Deep Learning by Pengpai Li, Zhi‐Ping Liu

Subjects: “…binding affinity…”
Get full text

Computational Insights into the Antioxidant Activity of Luteolin: Density Functional Theory Analysis and Docking in Cytochrome P450 17A1 by Antônio Sérgio Nakao de Aguiar, Lucas Barbosa Ribeiro de Carvalho, Clayson Moura Gomes, Murillo Moraes Castro, Frederico Severino Martins, Leonardo Luiz Borges

Subjects: Get full text

The Potency of Water Clover (<I>Marsilea crenata</I> C. Presl.) Leaves as Anticholesterolemic Functional Foods Through <I>In Silico</I> Study by Hardoko Hardoko, Syahrani Nurul Mutmainannah

Subjects: “…binding affinity…”
Get full text

SMFF-DTA: using a sequential multi-feature fusion method with multiple attention mechanisms to predict drug-target binding affinity by Xun Wang, Zhijun Xia, Runqiu Feng, Tongyu Han, Hanyu Wang, Wenqian Yu, Xingguang Wang

Subjects: “…Drug-target binding affinity…”
Get full text

GS-DTA: integrating graph and sequence models for predicting drug-target binding affinity by Junwei Luo, Ziguang Zhu, Zhenhan Xu, Chuanle Xiao, Jingjing Wei, Jiquan Shen

Subjects: “…Drug-target binding affinity…”
Get full text

Nanomechanical characterization of soft nanomaterial using atomic force microscopy by Chi-Dat Lam, Soyeun Park

Subjects: Get full text

FingerDTA: A Fingerprint-Embedding Framework for Drug-Target Binding Affinity Prediction by Xuekai Zhu, Juan Liu, Jian Zhang, Zhihui Yang, Feng Yang, Xiaolei Zhang

Subjects: “…drug-target binding affinity…”
Get full text

Exploring DIX-DIX Homo- and Hetero-Oligomers in Wnt Signaling with AlphaFold2 by Zehua Wen, Lei Wang, Shi-Wei Liu, Hua-Jun Shawn Fan, Jong-Won Song, Ho-Jin Lee

Subjects: Get full text

Binding Affinity of Synthetic Cannabinoids to Human Serum Albumin: Site Characterization and Interaction Insights by Rita M. G. Santos, Rita Lima, Sara Cravo, Pedro Alexandrino Fernandes, Fernando Remião, Carla Fernandes

Subjects: “…binding affinity…”
Get full text

GC-MS profiling, Beta-lactamase Inhibition Assay, and Molecular Docking Studies on Selected Medicinal Plants by Ubamaka W Ike, Osinachi Samdavid Okpara, Chidi Ijeoma Nosiri, G Enyinnaya Eze, Chinedu Aguwamba, Chinomso Friday Aaron, Okamgba, C. O., S C Okereke

Subjects: Get full text

Into the Groove: A Multitechnique Insight into the DNA–Vemurafenib Interaction by Gabriele Cavalieri, Riccardo Pison, Domenico Marson, Erik Laurini, Sabrina Pricl

Subjects: Get full text

Harnessing pre-trained models for accurate prediction of protein-ligand binding affinity by Jiashan Li, Xinqi Gong

Subjects: “…Binding affinity…”
Get full text

Rational Approach to New Chemical Entities with Antiproliferative Activity on Ab1 Tyrosine Kinase Encoded by the <i>BCR-ABL</i> Gene: An Hierarchical Biochemoinformatics Analysis by Vitor H. da S. Sanches, Cleison C. Lobato, Luciane B. Silva, Igor V. F. dos Santos, Elcimar de S. Barros, Alexandre de A. Maciel, Elenilze F. B. Ferreira, Kauê S. da Costa, José M. Espejo-Román, Joaquín M. C. Rosa, Njogu M. Kimani, Cleydson B. R. Santos

Subjects: Get full text

Design and Binding Affinity of Antisense Peptides for Snake Venom Neutralization by Ivan Biruš, Tino Šeba, Marin Marić, Mario Gabričević, Tin Weitner

Subjects: Get full text

Complexation process and binding parameters of curcumin and short amylose with V7-type helix structure by Xiaojing Li, Lei Dai, Jie Zhong, Tingting Li, Gongjian Fan, Dandan Zhou, Caie Wu

Subjects: Get full text

In silico molecular docking and ADMET prediction of Ginkgo biloba biflavonoids as dual inhibitors of human HMG-CoA reductase and α-amylase by Agosto Nesteve John B.

Subjects: Get full text

In Silico Identification of Escherichia coli Curli Protein Phytochemical Inhibitors as Potential Antibiotic Drug Compounds for Urinary Tract Infection via Molecular Docking by Den Marc Exala, Earl Adriane Cano, Angela Nole Shayenne Coderos, Denise Alexandra Cruz, Samson Decasa, Juliana Carlidy Elauria, Jalen Rose Esguerra, Abigail Anne Ferrer

Subjects: Get full text

Combining QSAR and Molecular Docking for the Methodological Design of Novel Radiotracers Targeting Parkinson’s Disease by Juan A. Castillo-Garit, Mar Soria-Merino, Karel Mena-Ulecia, Mónica Romero-Otero, Virginia Pérez-Doñate, Francisco Torrens, Facundo Pérez-Giménez

Subjects: “…binding affinity…”
Get full text

Selected phytochemicals as potent acetylcholinesterase inhibitors: An in silico prediction by Shrestha Ram Lal Swagat, Neupane Prabhat, Dhital Sujan, Parajuli Nirmal, Maharjan Binita, Shrestha Timila, Bharati Samjhana, Marasini Bishnu Prasad, Adhikari Subin Jhashanath

Subjects: “…binding affinity…”
Get full text

Developmental effects of sulfated thyroid hormones in sea urchin skeletogenesis suggest activation of non-canonical thyroid hormone signaling pathway by Katherine Tieman, Andreas Heyland

Subjects: Get full text