Abstract P-40: Computational Evaluation of Binding of Heme-Focused Library to Cholesterol-Metabolizing P450 Enzymes from Mycobacterium tuberculosis by Egor Marin, Natallia Strushkevich, Valentin Borshchevskiy

Subjects: Get full text

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding by Thomas E. Hadfield, Jack Scantlebury, Charlotte M. Deane

Subjects: “…Structure-based virtual screening…”
Get full text

Structure-based design of some quinazoline derivatives as epidermal growth factor receptor inhibitors by Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

Subjects: “…Structure-based…”
Get full text

Structure-Based Modification of an Anti-neuraminidase Human Antibody Restores Protection Efficacy against the Drifted Influenza Virus by Haihai Jiang, Weiyu Peng, Jianxun Qi, Yan Chai, Hao Song, Yuhai Bi, Pramila Rijal, Haiyuan Wang, Babayemi O. Oladejo, Jinhua Liu, Yi Shi, George F. Gao, Alain R. Townsend, Yan Wu

Subjects: Get full text

Seeking novel leads through structure-based pharmacophore design by Fisher Luke S., Güner Osman F.

Subjects: Get full text

Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress by Olivier Sperandio, Maria A. Miteva, Bruno O. Villoutreix

Subjects: Get full text

Structure‐based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach by Sirajul Islam, Md. Al Amin, Kannan R.R. Rengasamy, A. K. M. Mohiuddin, Shahin Mahmud

Subjects: Get full text

Characterization of C-ring component assembly in flagellar motors from amino acid coevolution by Ricardo Nascimento dos Santos, Shahid Khan, Faruck Morcos

Subjects: Get full text

How ‘Protein-Docking’ Translates into the New Emerging Field of Docking Small Molecules to Nucleic Acids? by Francesca Tessaro, Leonardo Scapozza

Subjects: Get full text

Carbohydrate-Small Molecule Hybrids as Lead Compounds Targeting IL-6 Signaling by Daniel C. Schultz, Li Pan, Tiffany Wang, Conner Booker, Iram Hyder, Laura Hanold, Garret Rubin, Yousong Ding, Jiayuh Lin, Chenglong Li

Subjects: Get full text

GNINA 1.0: molecular docking with deep learning by Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Ryan Koes

Subjects: Get full text

Integrated structure-based protein interface prediction by M. Walder, E. Edelstein, M. Carroll, S. Lazarev, J. E. Fajardo, A. Fiser, R. Viswanathan

Subjects: Get full text

Chimeric Pneumoviridae fusion proteins as immunogens to induce cross‐neutralizing antibody responses by Eduardo Olmedillas, Olga Cano, Isidoro Martínez, Daniel Luque, María C Terrón, Jason S McLellan, José A Melero, Vicente Más

Subjects: Get full text

Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics by Nels Thorsteinson, John R. Gunn, Kenneth Kelly, Will Long, Paul Labute

Subjects: “…Structure-based…”
Get full text

GNINA 1.3: the next increment in molecular docking with deep learning by Andrew T. McNutt, Yanjing Li, Rocco Meli, Rishal Aggarwal, David Ryan Koes

Subjects: Get full text

Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments by Renata Rachide Nunes, Amanda Luisa da Fonseca, Ana Claudia de Souza Pinto, Eduardo Habib Bechelane Maia, Alisson Marques da Silva, Fernando de Pilla Varotti, Alex Gutterres Taranto

Subjects: Get full text

Structure-Based and Rational Design of a Hepatitis C Virus Vaccine by Johnathan D. Guest, Brian G. Pierce

Subjects: Get full text

Prospects for circumventing aminoglycoside kinase mediated antibiotic resistance by Kun eShi, Shane J. Caldwell, Desiree H. Fong, Albert M. Berghuis, Albert M. Berghuis

Subjects: Get full text

Analysis of drug resistance in HIV protease by Shrikant D. Pawar, Christopher Freas, Irene T. Weber, Robert W. Harrison

Subjects: Get full text

Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1 by Emanuele Criscuolo, Maria Laura De Sciscio, Angela De Cristofaro, Catalin Nicoara, Mauro Maccarrone, Filomena Fezza

Subjects: Get full text