User-centric design of a 3D search interface for protein-ligand complexes Konrad DiedrichChristiane EhrtMatthias Rarey OriginalPaper Open access 30 May 2024 Article: 23
Correlation of protein binding pocket properties with hits’ chemistries used in generation of ultra-large virtual libraries Robert X. SongMarc C. NicklausNadya I. Tarasova OriginalPaper Open access 16 May 2024 Article: 22
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design Aaron D. DanilackCallum J. DicksonJose S. Duca OriginalPaper 01 May 2024 Article: 21
De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning Gavin Ye OriginalPaper Open access 22 April 2024 Article: 20
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product Ann E. ClevesAjay N. JainErin N. Hancock OriginalPaper Open access 17 April 2024 Article: 19
On the relevance of query definition in the performance of 3D ligand-based virtual screening Javier VázquezRicardo GarcíaEnric Herrero OriginalPaper Open access 04 April 2024 Article: 18
Computational peptide discovery with a genetic programming approach Nicolas ScalzittiIliya MiralavyWolfgang Banzhaf OriginalPaper Open access 03 April 2024 Article: 17
Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBSA calculations Samia A. Elseginy OriginalPaper Open access 01 April 2024 Article: 16
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro Irem N. ZenginM. Serdar KocaAbdulkadir Kocak OriginalPaper Open access 27 March 2024 Article: 15
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations Jeremy JonesRobert D. ClarkMarvin Waldman OriginalPaper 19 March 2024 Article: 14
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces Sophia M. N. HönigFlorian FlachsenbergMatthias Rarey OriginalPaper Open access 17 March 2024 Article: 13
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design Ajay N. JainAlexander C. BruecknerLuciano Mueller Correction Open access 13 March 2024 Article: 12
Molecular dynamics simulations as a guide for modulating small molecule aggregation Azam NesabiJas KalayanRichard A. Bryce OriginalPaper Open access 12 March 2024 Article: 11
Molecule auto-correction to facilitate molecular design Alan KerstjensHans De Winter OriginalPaper Open access 16 February 2024 Article: 10
Rethinking the applicability domain analysis in QSAR models Jose R. MoraEdgar A. MarquezStephen J. Barigye OriginalPaper 14 February 2024 Article: 9
Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey Md Fulbabu SkSunanda SamantaParimal Kar OriginalPaper 07 February 2024 Article: 8
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat Florian FührerAndrea GruberSebastian Schneckener OriginalPaper 31 January 2024 Article: 7
Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface Maria LazouJonathan R. HuttonDiane Joseph-McCarthy OriginalPaper 24 January 2024 Article: 6
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison Aleksei KabedevChristel A. S. BergströmPer Larsson OriginalPaper Open access 16 December 2023 Article: 5
QM assisted ML for 19F NMR chemical shift prediction Patrick PennerAnna Vulpetti OriginalPaper 12 December 2023 Article: 4
Open-ComBind: harnessing unlabeled data for improved binding pose prediction Andrew T. McNuttDavid Ryan Koes OriginalPaper Open access 08 December 2023 Article: 3
Correction: Exploring DrugCentral: from molecular structures to clinical effects Liliana HalipSorin AvramTudor I. Oprea Correction Open access 02 December 2023 Article: 2
Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability Adan GallardoBercem Dutagaci OriginalPaper Open access 21 November 2023 Article: 1