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ORCIDJournal of Computer-Aided Molecular Design, Volume 38
Volume 38, Number 1, December 2024
- Adan Gallardo, Bercem Dutagaci
:
Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability. 1 - Liliana Halip, Sorin I. Avram, Ramona Curpan, Ana Borota, Alina Bora, Cristian Bologa, Tudor I. Oprea:
Correction: Exploring DrugCentral: from molecular structures to clinical effects. 2 - Andrew T. McNutt, David Ryan Koes:
Open-ComBind: harnessing unlabeled data for improved binding pose prediction. 3 - Patrick Penner, Anna Vulpetti:
QM assisted ML for 19F NMR chemical shift prediction. 4 - Aleksei Kabedev, Christel A. S. Bergström, Per Larsson:
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison. 5 - Maria Lazou, Jonathan R. Hutton, Arijit Chakravarty, Diane Joseph-McCarthy:
Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface. 6 - Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener:
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat. 7 - Md Fulbabu Sk, Sunanda Samanta, Sayan Poddar, Parimal Kar:
Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey. 8 - José Ramón Mora, Edgar Márquez, Noel Pérez-Pérez, Ernesto Contreras-Torres, Yunierkis Pérez-Castillo, Guillermín Agüero-Chapín, Felix Martinez-Rios, Yovani Marrero-Ponce, Stephen J. Barigye:
Rethinking the applicability domain analysis in QSAR models. 9 - Azam Nesabi, Jas Kalayan, Sara Al Rawashdeh, Mohammad A. Ghattas, Richard A. Bryce:
Molecular dynamics simulations as a guide for modulating small molecule aggregation. 11 - Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller:
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. 12 - Sophia M. N. Hönig, Florian Flachsenberg, Christiane Ehrt, Alexander Neumann, Robert Schmidt, Christian Lemmen, Matthias Rarey:
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces. 13 - Jeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman:
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations. 14 - Irem N. Zengin, M. Serdar Koca, Omer Tayfuroglu, Muslum Yildiz, Abdulkadir Kocak:
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro. 15 - Samia A. Elseginy:
Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBSA calculations. 16 - Nicolas Scalzitti, Iliya Miralavy, David E. Korenchan, Christian T. Farrar, Assaf A. Gilad, Wolfgang Banzhaf:
Computational peptide discovery with a genetic programming approach. 17 - Javier Vázquez, Ricardo García, Paula Llinares, F. Javier Luque, Enric Herrero:
On the relevance of query definition in the performance of 3D ligand-based virtual screening. 18
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