References
- Slater O, Kontoyianni M. The compromise of virtual screening and its impact on drug discovery. Expert Opin Drug Discov. 2019;14(7):619–637.
- Lyu J, Wang S, Balius TE, et al. Ultra-large library docking for discovering new chemotypes. Nature. 2019;566:224–229.
- Fresnais L, Ballester PJ. The impact of compound library size on the performance of scoring functions for structure-based virtual screening. Brief Bioinform. 2021;22(3).
- Bender BJ, Gahbauer S, Luttens A, et al. A practical guide to large-scale docking. Nat Protoc. 2021;16:4799–4832.
- Gloriam DE. Bigger is better in virtual screens. Nature. 2019;566:193–194.
- Clark DE. Virtual screening: is bigger always better? Or can small be beautiful? J Chem. 2020;60:4120–4123 .
- Warr WA, Nicklaus MC, Nicolaou CA, et al. Exploration of ultralarge compound collections for drug discovery. J Chem Inf Model. 2022;62:2021–2034.
- Chen L, Cruz A, Ramsey S, et al. Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening. PLoS One. 2019;14:e0220113.
- Ross GA, Morris GM, Biggin PC. One size does not fit all: the limits of structure-based models in drug discovery. J Chem Theory Comput. 2013;9:4266–4274.
- Grygorenko OO, Radchenko DS, Dziuba I, et al. Generating multibillion chemical space of readily accessible screening compounds. iScience. 2020;23(11):101681.
- Hoffmann T, Gastreich M. The next level in chemical space navigation: going far beyond enumerable compound libraries. Drug Discovery Today. 2019;24(5):1148–1156.
- Waring MJ, Arrowsmith J, Leach AR, et al. An analysis of the attrition of drug candidates from four major pharmaceutical companies. Nature Reviews Drug Discovery. 2015;14(7):475–486.
- Ricci-Lopez J, Aguila SA, Gilson MK, et al. Improving structure-based virtual screening with ensemble docking and machine learning. Journal of Chemical Information and Modeling. 2021;61(11):5362–5376.
- Xiong GL, Ye WL, Shen C, et al. Improving structure-based virtual screening performance via learning from scoring function components . Brief bioinform. 2021;22(3):1–14.
- van Hilten N, Chevillard F, Kolb P. Virtual compound libraries in computer-assisted drug discovery. Journal of Chemical Information and Modeling. 2019;59(2):644–651.