Detalhe da pesquisa
1.
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design.
J Chem Inf Model
; 62(9): 2046-2063, 2022 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34460269
2.
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors.
J Chem Inf Model
; 59(3): 1230-1237, 2019 03 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-30726080
3.
AI-assisted synthesis prediction.
Drug Discov Today Technol
; 32-33: 65-72, 2019 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-33386096
4.
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
J Chem Inf Model
; 57(11): 2741-2753, 2017 11 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29068231
5.
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition.
J Chem Inf Model
; 57(3): 445-453, 2017 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28257198
6.
Investigating Pharmacological Similarity by Charting Chemical Space.
J Chem Inf Model
; 55(11): 2375-90, 2015 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-26484706
7.
Scaffold hopping by fragment replacement.
J Chem Inf Model
; 53(7): 1825-35, 2013 Jul 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-23826858
8.
On the use of real-world datasets for reaction yield prediction.
Chem Sci
; 14(19): 4997-5005, 2023 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37206399
9.
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection.
J Med Chem
; 66(2): 1221-1238, 2023 01 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36607408
10.
Automated recycling of chemistry for virtual screening and library design.
J Chem Inf Model
; 52(7): 1777-86, 2012 Jul 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-22657574
11.
Prediction of the Chemical Context for Buchwald-Hartwig Coupling Reactions.
Mol Inform
; 41(8): e2100294, 2022 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35122702
12.
Automated stopped-flow library synthesis for rapid optimisation and machine learning directed experimentation.
Chem Sci
; 13(41): 12087-12099, 2022 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36349112
13.
Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis.
RSC Med Chem
; 12(3): 384-393, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34041487
14.
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain.
Chem Sci
; 11(1): 154-168, 2020 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32110367
15.
Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds.
Bioorg Med Chem Lett
; 19(24): 6943-7, 2009 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-19879759
16.
ChemGPS-NP(Web): chemical space navigation online.
J Comput Aided Mol Des
; 23(4): 253-9, 2009 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-19082743
17.
Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research.
Front Pharmacol
; 10: 1303, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31749705
18.
Cheminformatics in Drug Discovery, an Industrial Perspective.
Mol Inform
; 37(9-10): e1800041, 2018 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29774657
19.
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.
ACS Cent Sci
; 4(1): 120-131, 2018 Jan 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-29392184
20.
Secondary metabolites from cetrarioid lichens: Chemotaxonomy, biological activities and pharmaceutical potential.
Phytomedicine
; 23(5): 441-59, 2016 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27064003