Special issue of molecular diversity on "AI and ML for small molecule drug discovery in the big data era".
- Published in:
- 2021
- By:
- Publication type:
- Editorial
Works matching IS 13811991 AND DT 2021 AND VI 25 AND IP 3
Results: 44
1
2
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1425, doi. 10.1007/s11030-021-10277-5
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- Publication type:
- Article
3
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1517, doi. 10.1007/s11030-021-10274-8
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- Publication type:
- Article
4
Logistic matrix factorisation and generative adversarial neural network-based method for predicting drug-target interactions.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1497, doi. 10.1007/s11030-021-10273-9
- By:
- Publication type:
- Article
5
Hemagglutinin-esterase cannot be considered as a candidate for designing drug against COVID-19.
- Published in:
- 2021
- By:
- Publication type:
- Letter
6
Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1617, doi. 10.1007/s11030-021-10270-y
- By:
- Publication type:
- Article
7
AI in drug development: a multidisciplinary perspective.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1461, doi. 10.1007/s11030-021-10266-8
- By:
- Publication type:
- Article
8
Ensemble learning application to discover new trypanothione synthetase inhibitors.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1361, doi. 10.1007/s11030-021-10265-9
- By:
- Publication type:
- Article
9
Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1541, doi. 10.1007/s11030-021-10262-y
- By:
- Publication type:
- Article
10
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1301, doi. 10.1007/s11030-021-10261-z
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- Publication type:
- Article
11
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1439, doi. 10.1007/s11030-021-10256-w
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- Publication type:
- Article
12
In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1585, doi. 10.1007/s11030-021-10255-x
- By:
- Publication type:
- Article
13
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1283, doi. 10.1007/s11030-021-10250-2
- By:
- Publication type:
- Article
14
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1481, doi. 10.1007/s11030-021-10247-x
- By:
- Publication type:
- Article
15
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1553, doi. 10.1007/s11030-021-10245-z
- By:
- Publication type:
- Article
16
A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1271, doi. 10.1007/s11030-021-10243-1
- By:
- Publication type:
- Article
17
Machine learning models for classification tasks related to drug safety.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1409, doi. 10.1007/s11030-021-10239-x
- By:
- Publication type:
- Article
18
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1643, doi. 10.1007/s11030-021-10237-z
- By:
- Publication type:
- Article
19
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1569, doi. 10.1007/s11030-021-10225-3
- By:
- Publication type:
- Article
20
Artificial intelligence to deep learning: machine intelligence approach for drug discovery.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1315, doi. 10.1007/s11030-021-10217-3
- By:
- Publication type:
- Article
21
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1979, doi. 10.1007/s11030-021-10214-6
- By:
- Publication type:
- Article
22
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1905, doi. 10.1007/s11030-021-10188-5
- By:
- Publication type:
- Article
23
Structural based screening of potential inhibitors of SMAD4: a step towards personalized medicine for gall bladder and other associated cancers.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1945, doi. 10.1007/s11030-021-10210-w
- By:
- Publication type:
- Article
24
A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1375, doi. 10.1007/s11030-021-10204-8
- By:
- Publication type:
- Article
25
Therapeutic p28 peptide targets essential H1N1 influenza virus proteins: insights from docking and molecular dynamics simulations.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1929, doi. 10.1007/s11030-021-10193-8
- By:
- Publication type:
- Article
26
In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1395, doi. 10.1007/s11030-021-10192-9
- By:
- Publication type:
- Article
27
Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1963, doi. 10.1007/s11030-021-10211-9
- By:
- Publication type:
- Article
28
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1261, doi. 10.1007/s11030-021-10186-7
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- Publication type:
- Article
29
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1889, doi. 10.1007/s11030-021-10183-w
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- Publication type:
- Article
30
Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2<sup>E69K</sup>.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1873, doi. 10.1007/s11030-020-10179-y
- By:
- Publication type:
- Article
31
Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1855, doi. 10.1007/s11030-020-10172-5
- By:
- Publication type:
- Article
32
CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1839, doi. 10.1007/s11030-020-10169-0
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- Publication type:
- Article
33
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1827, doi. 10.1007/s11030-020-10166-3
- By:
- Publication type:
- Article
34
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1597, doi. 10.1007/s11030-020-10165-4
- By:
- Publication type:
- Article
35
A simple and robust model to predict the inhibitory activity of α-glucosidase inhibitors through combined QSAR modeling and molecular docking techniques.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1811, doi. 10.1007/s11030-020-10164-5
- By:
- Publication type:
- Article
36
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19).
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1795, doi. 10.1007/s11030-020-10159-2
- By:
- Publication type:
- Article
37
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson's disease treatment.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1775, doi. 10.1007/s11030-020-10155-6
- By:
- Publication type:
- Article
38
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1761, doi. 10.1007/s11030-020-10151-w
- By:
- Publication type:
- Article
39
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1745, doi. 10.1007/s11030-020-10150-x
- By:
- Publication type:
- Article
40
Using Chou's 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1731, doi. 10.1007/s11030-020-10148-5
- By:
- Publication type:
- Article
41
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1717, doi. 10.1007/s11030-020-10144-9
- By:
- Publication type:
- Article
42
Understanding the enzymatic inhibition of intestinal alkaline phosphatase by aminophenazone-derived aryl thioureas with aided computational molecular dynamics simulations: synthesis, characterization, SAR and kinetic profiling.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1701, doi. 10.1007/s11030-020-10136-9
- By:
- Publication type:
- Article
43
Modeling and simulation study to identify threonine synthase as possible drug target in Leishmania major.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1679, doi. 10.1007/s11030-020-10129-8
- By:
- Publication type:
- Article
44
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19.
- Published in:
- Molecular Diversity, 2021, v. 25, n. 3, p. 1665, doi. 10.1007/s11030-020-10118-x
- By:
- Publication type:
- Article