346 related articles for article (PubMed ID: 32484669)
1. Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.
Ghanakota P; Bos PH; Konze KD; Staker J; Marques G; Marshall K; Leswing K; Abel R; Bhat S
J Chem Inf Model; 2020 Sep; 60(9):4311-4325. PubMed ID: 32484669
[TBL] [Abstract][Full Text] [Related]
2. Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors.
Konze KD; Bos PH; Dahlgren MK; Leswing K; Tubert-Brohman I; Bortolato A; Robbason B; Abel R; Bhat S
J Chem Inf Model; 2019 Sep; 59(9):3782-3793. PubMed ID: 31404495
[TBL] [Abstract][Full Text] [Related]
3. AutoDesigner, a
Bos PH; Houang EM; Ranalli F; Leffler AE; Boyles NA; Eyrich VA; Luria Y; Katz D; Tang H; Abel R; Bhat S
J Chem Inf Model; 2022 Apr; 62(8):1905-1915. PubMed ID: 35417149
[TBL] [Abstract][Full Text] [Related]
4. Trends in Deep Learning for Property-driven Drug Design.
Born J; Manica M
Curr Med Chem; 2021; 28(38):7862-7886. PubMed ID: 34325627
[TBL] [Abstract][Full Text] [Related]
5. Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space Exploration.
Krishnan K; Kassab R; Agajanian S; Verkhivker G
Int J Mol Sci; 2022 Sep; 23(19):. PubMed ID: 36232566
[TBL] [Abstract][Full Text] [Related]
6. Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties.
Iovanac NC; MacKnight R; Savoie BM
J Phys Chem A; 2022 Jan; 126(2):333-340. PubMed ID: 34985908
[TBL] [Abstract][Full Text] [Related]
7. A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.
Lin Z; Zou J; Liu S; Peng C; Li Z; Wan X; Fang D; Yin J; Gobbo G; Chen Y; Ma J; Wen S; Zhang P; Yang M
J Chem Inf Model; 2021 Jun; 61(6):2720-2732. PubMed ID: 34086476
[TBL] [Abstract][Full Text] [Related]
8. V-Dock: Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization.
Choi J; Lee J
Int J Mol Sci; 2021 Oct; 22(21):. PubMed ID: 34769065
[TBL] [Abstract][Full Text] [Related]
9. HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra-large chemical libraries.
Popov KI; Wellnitz J; Maxfield T; Tropsha A
Mol Inform; 2024 Jan; 43(1):e202300207. PubMed ID: 37802967
[TBL] [Abstract][Full Text] [Related]
10. Direct Comparison of Total Clearance Prediction: Computational Machine Learning Model versus Bottom-Up Approach Using In Vitro Assay.
Kosugi Y; Hosea N
Mol Pharm; 2020 Jul; 17(7):2299-2309. PubMed ID: 32478525
[TBL] [Abstract][Full Text] [Related]
11. Machine learning guided aptamer refinement and discovery.
Bashir A; Yang Q; Wang J; Hoyer S; Chou W; McLean C; Davis G; Gong Q; Armstrong Z; Jang J; Kang H; Pawlosky A; Scott A; Dahl GE; Berndl M; Dimon M; Ferguson BS
Nat Commun; 2021 Apr; 12(1):2366. PubMed ID: 33888692
[TBL] [Abstract][Full Text] [Related]
12. Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations.
Kwak HS; An Y; Giesen DJ; Hughes TF; Brown CT; Leswing K; Abroshan H; Halls MD
Front Chem; 2021; 9():800370. PubMed ID: 35111730
[TBL] [Abstract][Full Text] [Related]
13. FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.
de Oliveira C; Leswing K; Feng S; Kanters R; Abel R; Bhat S
J Chem Inf Model; 2023 Sep; 63(17):5592-5603. PubMed ID: 37594480
[TBL] [Abstract][Full Text] [Related]
14. Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning.
Xu X; Zhou J; Zhu C; Zhan Q; Li Z; Zhang R; Wang Y; Liao X; Gao X
F1000Res; 2023; 12():757. PubMed ID: 38434657
[TBL] [Abstract][Full Text] [Related]
15. Advancing Drug Discovery through Enhanced Free Energy Calculations.
Abel R; Wang L; Harder ED; Berne BJ; Friesner RA
Acc Chem Res; 2017 Jul; 50(7):1625-1632. PubMed ID: 28677954
[TBL] [Abstract][Full Text] [Related]
16. Molecular Assays Simulator to Unravel Predictors Hacking in Goal-Directed Molecular Generations.
Gendreau P; Turk JA; Drizard N; Ribeiro da Silva VB; Descamps C; Gaston-Mathé Y
J Chem Inf Model; 2023 Jul; 63(13):3983-3998. PubMed ID: 37347961
[TBL] [Abstract][Full Text] [Related]
17. Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.
Xiong Y; Wang Y; Wang Y; Li C; Yusong P; Wu J; Wang Y; Gu L; Butch CJ
J Comput Aided Mol Des; 2023 Nov; 37(11):507-517. PubMed ID: 37550462
[TBL] [Abstract][Full Text] [Related]
18. Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches.
Gorgulla C; Jayaraj A; Fackeldey K; Arthanari H
Curr Opin Chem Biol; 2022 Aug; 69():102156. PubMed ID: 35576813
[TBL] [Abstract][Full Text] [Related]
19. Structure-based drug screening and ligand-based drug screening with machine learning.
Fukunishi Y
Comb Chem High Throughput Screen; 2009 May; 12(4):397-408. PubMed ID: 19442067
[TBL] [Abstract][Full Text] [Related]
20. Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
Yan XC; Sanders JM; Gao YD; Tudor M; Haidle AM; Klein DJ; Converso A; Lesburg CA; Zang Y; Wood HB
J Chem Inf Model; 2020 Sep; 60(9):4144-4152. PubMed ID: 32309939
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
