Detalhe da pesquisa
1.
pBRICS: A Novel Fragmentation Method for Explainable Property Prediction of Drug-Like Small Molecules.
J Chem Inf Model
; 63(16): 5066-5076, 2023 08 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37585609
2.
An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System.
J Chem Inf Model
; 62(11): 2685-2695, 2022 06 13.
Artigo
Inglês
| MEDLINE | ID: mdl-35581002
3.
De Novo Structure-Based Drug Design Using Deep Learning.
J Chem Inf Model
; 62(21): 5100-5109, 2022 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-34792338
4.
Sonochemical synthesis and biological evaluation of isoquinolin-1(2H)-one/isoindolin-1-one derivatives: Discovery of a positive ago-allosteric modulator (PAAM) of 5HT2CR.
Bioorg Chem
; 129: 106202, 2022 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-36272252
5.
Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning.
J Chem Inf Model
; 61(2): 621-630, 2021 02 22.
Artigo
Inglês
| MEDLINE | ID: mdl-33491455
6.
Elucidation of an essential function of the unique charged domain of Plasmodium topoisomerase III.
Biochem J
; 2020 11 26.
Artigo
Inglês
| MEDLINE | ID: mdl-33241842
7.
Human hydroxymethylbilane synthase: Molecular dynamics of the pyrrole chain elongation identifies step-specific residues that cause AIP.
Proc Natl Acad Sci U S A
; 115(17): E4071-E4080, 2018 04 24.
Artigo
Inglês
| MEDLINE | ID: mdl-29632172
8.
Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase.
Phys Chem Chem Phys
; 21(15): 7932-7940, 2019 Apr 21.
Artigo
Inglês
| MEDLINE | ID: mdl-30918925
9.
A novel SIRT1 inhibitor, 4bb induces apoptosis in HCT116 human colon carcinoma cells partially by activating p53.
Biochem Biophys Res Commun
; 488(3): 562-569, 2017 07 01.
Artigo
Inglês
| MEDLINE | ID: mdl-28526414
10.
Structural insights into E. coli porphobilinogen deaminase during synthesis and exit of 1-hydroxymethylbilane.
PLoS Comput Biol
; 10(3): e1003484, 2014 Mar.
Artigo
Inglês
| MEDLINE | ID: mdl-24603363
11.
Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process.
J Mol Graph Model
; 129: 108734, 2024 06.
Artigo
Inglês
| MEDLINE | ID: mdl-38442440
12.
De novo design of anti-tuberculosis agents using a structure-based deep learning method.
J Mol Graph Model
; 118: 108361, 2023 01.
Artigo
Inglês
| MEDLINE | ID: mdl-36257148
13.
An interpretable machine learning model for selectivity of small-molecules against homologous protein family.
Future Med Chem
; 14(20): 1441-1453, 2022 Oct.
Artigo
Inglês
| MEDLINE | ID: mdl-36169035
14.
De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence.
Future Med Chem
; 13(6): 575-585, 2021 03.
Artigo
Inglês
| MEDLINE | ID: mdl-33590764
15.
Network analysis of hydroxymethylbilane synthase dynamics.
J Mol Graph Model
; 99: 107641, 2020 09.
Artigo
Inglês
| MEDLINE | ID: mdl-32619952
16.
TPP riboswitch aptamer: Role of Mg2+ ions, ligand unbinding, and allostery.
J Mol Graph Model
; 88: 282-291, 2019 05.
Artigo
Inglês
| MEDLINE | ID: mdl-30818079
17.
2-[2-(4-(trifluoromethyl)phenylamino)thiazol-4-yl]acetic acid (Activator-3) is a potent activator of AMPK.
Sci Rep
; 8(1): 9599, 2018 06 25.
Artigo
Inglês
| MEDLINE | ID: mdl-29942003
18.
Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27.
J Mol Model
; 18(6): 2823-9, 2012 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-22119788