Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications by Morawietz, Tobias, Artrith, Nongnuch

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Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein by Deganutti, Giuseppe, Prischi, Filippo, Reynolds, Christopher A.

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Open-ComBind: harnessing unlabeled data for improved binding pose prediction by McNutt, Andrew T., Koes, David Ryan

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Molecular dynamics simulations as a guide for modulating small molecule aggregation by Nesabi, Azam, Kalayan, Jas, Al-Rawashdeh, Sara, Ghattas, Mohammad A., Bryce, Richard A.

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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design by Danilack, Aaron D., Dickson, Callum J., Soylu, Cihan, Fortunato, Mike, Rodde, Stephane, Munkler, Hagen, Hornak, Viktor, Duca, Jose S.

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The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations by Jones, Jeremy, Clark, Robert D., Lawless, Michael S., Miller, David W., Waldman, Marvin

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Rethinking the applicability domain analysis in QSAR models by Mora, Jose R., Marquez, Edgar A., Pérez-Pérez, Noel, Contreras-Torres, Ernesto, Perez-Castillo, Yunierkis, Agüero-Chapin, Guillermin, Martinez-Rios, Felix, Marrero-Ponce, Yovani, Barigye, Stephen J.

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Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface by Lazou, Maria, Hutton, Jonathan R., Chakravarty, Arijit, Joseph-McCarthy, Diane

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Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge by Işık, Mehtap, Bergazin, Teresa Danielle, Fox, Thomas, Rizzi, Andrea, Chodera, John D., Mobley, David L.

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BRADSHAW: a system for automated molecular design by Green, Darren V. S., Pickett, Stephen, Luscombe, Chris, Senger, Stefan, Marcus, David, Meslamani, Jamel, Brett, David, Powell, Adam, Masson, Jonathan

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DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina by Di Muzio, Elena, Toti, Daniele, Polticelli, Fabio

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TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection by Liyaqat, Tanya, Ahmad, Tanvir, Saxena, Chandni

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Correlation of protein binding pocket properties with hits’ chemistries used in generation of ultra-large virtual libraries by Song, Robert X., Nicklaus, Marc C., Tarasova, Nadya I.

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Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBS... by Elseginy, Samia A.

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Computational design and experimental confirmation of a disulfide-stapled YAP helixα1-trap derived from TEAD4 helical hairpin to selectively capture YAP α1-helix with potent antitumor activity by Li, Kaipeng, Liu, Lijun

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SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces by Hönig, Sophia M. N., Flachsenberg, Florian, Ehrt, Christiane, Neumann, Alexander, Schmidt, Robert, Lemmen, Christian, Rarey, Matthias

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De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning by Ye, Gavin

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User-centric design of a 3D search interface for protein-ligand complexes by Diedrich, Konrad, Ehrt, Christiane, Graef, Joel, Poppinga, Martin, Ritter, Norbert, Rarey, Matthias

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Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability by Gallardo, Adan, Dutagaci, Bercem

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Molecule auto-correction to facilitate molecular design by Kerstjens, Alan, De Winter, Hans

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