- Daniel K. Gehlhaar, Daniel J. Mermelstein. FitScore: a fast machine learning-based score for 3D virtual screening enrichment. Journal of Computer-Aided Molecular Design, 38(1):29, December 2024.
- Robert X. Song, Marc C. Nicklaus, Nadya I. Tarasova. Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries. Journal of Computer-Aided Molecular Design, 38(1):22, December 2024.
- Ann E. Cleves, Himani Tandon, Ajay N. Jain. Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands. Journal of Computer-Aided Molecular Design, 38(1):33, December 2024.
- Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Munkler, Viktor Hornak, José S. Duca. Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. Journal of Computer-Aided Molecular Design, 38(1):21, December 2024.
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- Alan Kerstjens, Hans De Winter. Molecule auto-correction to facilitate molecular design. Journal of Computer-Aided Molecular Design, 38(1):10, December 2024.
- Gavin Ye. De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning. Journal of Computer-Aided Molecular Design, 38(1):20, December 2024.
- 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. Journal of Computer-Aided Molecular Design, 38(1):8, December 2024.
- 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. Journal of Computer-Aided Molecular Design, 38(1):2, December 2024.
- 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. Journal of Computer-Aided Molecular Design, 38(1):16, December 2024.