157 related articles for article (PubMed ID: 38335044)
1. Shape-Aware Synthon Search (SASS) for Virtual Screening of Synthon-Based Chemical Spaces.
Cheng C; Beroza P
J Chem Inf Model; 2024 Feb; 64(4):1251-1260. PubMed ID: 38335044
[TBL] [Abstract][Full Text] [Related]
2. Exploration of Ultralarge Compound Collections for Drug Discovery.
Warr WA; Nicklaus MC; Nicolaou CA; Rarey M
J Chem Inf Model; 2022 May; 62(9):2021-2034. PubMed ID: 35421301
[TBL] [Abstract][Full Text] [Related]
3. SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.
Hönig SMN; Flachsenberg F; Ehrt C; Neumann A; Schmidt R; Lemmen C; Rarey M
J Comput Aided Mol Des; 2024 Mar; 38(1):13. PubMed ID: 38493240
[TBL] [Abstract][Full Text] [Related]
4. LEAP into the Pfizer Global Virtual Library (PGVL) space: creation of readily synthesizable design ideas automatically.
Hu Q; Peng Z; Kostrowicki J; Kuki A
Methods Mol Biol; 2011; 685():253-76. PubMed ID: 20981528
[TBL] [Abstract][Full Text] [Related]
5. Emerging structure-based computational methods to screen the exploding accessible chemical space.
Bedart C; Simoben CV; Schapira M
Curr Opin Struct Biol; 2024 Jun; 86():102812. PubMed ID: 38603987
[TBL] [Abstract][Full Text] [Related]
6. Thompson Sampling─An Efficient Method for Searching Ultralarge Synthesis on Demand Databases.
Klarich K; Goldman B; Kramer T; Riley P; Walters WP
J Chem Inf Model; 2024 Feb; 64(4):1158-1171. PubMed ID: 38316125
[TBL] [Abstract][Full Text] [Related]
7. Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
Sadybekov AA; Sadybekov AV; Liu Y; Iliopoulos-Tsoutsouvas C; Huang XP; Pickett J; Houser B; Patel N; Tran NK; Tong F; Zvonok N; Jain MK; Savych O; Radchenko DS; Nikas SP; Petasis NA; Moroz YS; Roth BL; Makriyannis A; Katritch V
Nature; 2022 Jan; 601(7893):452-459. PubMed ID: 34912117
[TBL] [Abstract][Full Text] [Related]
8. Integrating virtual screening and combinatorial chemistry for accelerated drug discovery.
López-Vallejo F; Caulfield T; Martínez-Mayorga K; Giulianotti MA; Nefzi A; Houghten RA; Medina-Franco JL
Comb Chem High Throughput Screen; 2011 Jul; 14(6):475-87. PubMed ID: 21521151
[TBL] [Abstract][Full Text] [Related]
9. Very large virtual compound spaces: construction, storage and utility in drug discovery.
Peng Z
Drug Discov Today Technol; 2013 Sep; 10(3):e387-94. PubMed ID: 24050135
[TBL] [Abstract][Full Text] [Related]
10. FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption.
Lauck F; Rarey M
J Chem Inf Model; 2016 Sep; 56(9):1641-53. PubMed ID: 27617881
[TBL] [Abstract][Full Text] [Related]
11. Topological Similarity Search in Large Combinatorial Fragment Spaces.
Bellmann L; Penner P; Rarey M
J Chem Inf Model; 2021 Jan; 61(1):238-251. PubMed ID: 33084338
[TBL] [Abstract][Full Text] [Related]
12. Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening.
Cao Z; Sciabola S; Wang Y
J Chem Inf Model; 2024 Mar; 64(6):1882-1891. PubMed ID: 38442000
[TBL] [Abstract][Full Text] [Related]
13. Virtual Compound Libraries in Computer-Assisted Drug Discovery.
van Hilten N; Chevillard F; Kolb P
J Chem Inf Model; 2019 Feb; 59(2):644-651. PubMed ID: 30624918
[TBL] [Abstract][Full Text] [Related]
14. A Rapid Python-Based Methodology for Target-Focused Combinatorial Library Design.
Li S; Song Y; Liu X; Li H
Comb Chem High Throughput Screen; 2016; 19(1):25-35. PubMed ID: 26522993
[TBL] [Abstract][Full Text] [Related]
15. Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs.
Bellmann L; Penner P; Gastreich M; Rarey M
J Chem Inf Model; 2022 Feb; 62(3):553-566. PubMed ID: 35050621
[TBL] [Abstract][Full Text] [Related]
16. Chemical Structure Similarity Search for Ligand-based Virtual Screening: Methods and Computational Resources.
Yan X; Liao C; Liu Z; Hagler AT; Gu Q; Xu J
Curr Drug Targets; 2016; 17(14):1580-1585. PubMed ID: 26521773
[TBL] [Abstract][Full Text] [Related]
17. Overlap of On-demand Ultra-large Combinatorial Spaces with On-the-shelf Drug-like Libraries.
Perebyinis M; Rognan D
Mol Inform; 2023 Jan; 42(1):e2200163. PubMed ID: 36072995
[TBL] [Abstract][Full Text] [Related]
18. The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience.
Bragina ME; Daina A; Perez MAS; Michielin O; Zoete V
Int J Mol Sci; 2022 Jan; 23(2):. PubMed ID: 35054998
[TBL] [Abstract][Full Text] [Related]
19. Artificial intelligence in virtual screening: Models versus experiments.
Arul Murugan N; Ruba Priya G; Narahari Sastry G; Markidis S
Drug Discov Today; 2022 Jul; 27(7):1913-1923. PubMed ID: 35597513
[TBL] [Abstract][Full Text] [Related]
20. DNA-encoded chemical libraries: advancing beyond conventional small-molecule libraries.
Franzini RM; Neri D; Scheuermann J
Acc Chem Res; 2014 Apr; 47(4):1247-55. PubMed ID: 24673190
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
