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PAPerFly: Partial Assembly-based Peak Finder for ab initio binding site reconstruction., and . BMC Bioinform., 24 (1): 487 (December 2023)Iterative Landmark-Based Umbrella Sampling (ILBUS) Protocol for Sampling of Conformational Space of Biomolecules., and . J. Chem. Inf. Model., 62 (19): 4783-4798 (2022)On InChI and evaluating the quality of cross-reference links., and . J. Cheminformatics, 6 (1): 15 (2014)HIV Protease Structural Database., , , , and . CSB, page 340. IEEE Computer Society, (2002)MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening., , , and . Journal of Chemical Information and Modeling, 48 (8): 1656-1662 (2008)IDSM ChemWebRDF: SPARQLing small-molecule datasets., and . J. Cheminformatics, 13 (1): 38 (2021)Correction to: Interoperable chemical structure search service., , and . J. Cheminformatics, 12 (1): 13 (2020)A comparison of approaches to accessing existing biological and chemical relational databases via SPARQL., and . J. Cheminformatics, 15 (1): 61 (December 2023)Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results., , , , and . J. Comput. Chem., 18 (9): 1136-1150 (1997)Scalable semi-supervised dimensionality reduction with GPU-accelerated EmbedSOM., , , , , , and . CoRR, (2022)