Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents Mushtaq Ahmad WaniKuldeep K. Roy Original Article 10 June 2021 Pages: 1345 - 1356
Discovery of ( ±)-3-(1 H -pyrazol-1-yl)-6,7-dihydro-5 H -[1,2,4]triazolo[3,4- b ][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity Parameshwara Chary JillojuLeentje PersoonsRajeswar Rao Vedula Original Article 24 June 2021 Pages: 1357 - 1371
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach Henrique S. FernandesSérgio F. SousaNuno M. F. S. A. Cerqueira Original Article 24 June 2021 Pages: 1373 - 1381
Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases Yudith Cañizares-CarmenateKarel Mena-UleciaJuan A. Castillo-Garit Original Article 03 July 2021 Pages: 1383 - 1397
Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening Shafi UllahShafi Ullah KhanAbdul Wadood Original Article 28 June 2021 Pages: 1399 - 1409
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition Tahereh DamghaniMaryam ElyasiSomayeh Ghazi Original Article 11 July 2021 Pages: 1411 - 1423
Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His+CCl3CO2−@PEG@SiO2–nano Fe3O4) Kobra NikoofarNarges Saheb Ekhtiari Original Article 23 July 2021 Pages: 1425 - 1439
Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst Tayyebeh KohestaniS. Zahra Sayyed-AlangiMohammad T. Baei Original Article 24 July 2021 Pages: 1441 - 1454
Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors Ankit GaneshpurkarRavi SinghSushil Kumar Singh Original Article 30 July 2021 Pages: 1455 - 1479
5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity Sara RanjbarMehdi KhoshneviszadehOmidreza Firuzi Original Article 20 October 2021 Pages: 1481 - 1500
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease G. DhamodharanC. Gopi Mohan Original Article 29 July 2021 Pages: 1501 - 1517
Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids Khodayar GholivandFahimeh MohammadpanahRoohollah Roohzadeh Original Article 05 August 2021 Pages: 1519 - 1530
EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2 Ravi SainiSubhash Mohan Agarwal Original Article 03 August 2021 Pages: 1531 - 1543
The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells Chuanrong YuMostafa Heidari MajdPouya Karimi Original Article 20 August 2021 Pages: 1545 - 1555
Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water Fahimeh KazeminavaZiba Tavakoli Original Article 30 March 2022 Pages: 1557 - 1566
Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition Ma YangchunYang WenYuWang RunLing Original Article 02 August 2021 Pages: 1567 - 1580
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling Tejeswara Rao AllakaBhaskar KummariJaya Shree Anireddy Original Article 02 August 2021 Pages: 1581 - 1596
Prediction of antischistosomal small molecules using machine learning in the era of big data Samuel K. KwofieKwasi Agyenkwa-MawuliMichael D. Wilson Original Article 05 August 2021 Pages: 1597 - 1607
Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network Norfadzlia Mohd YusofAzah Kamilah MudaRamon Carbo-Dorca Original Article 02 August 2021 Pages: 1609 - 1619
A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells Omid KohandelSeddigheh Sheikhi-MohammarehAli Shiri Original Article 06 August 2021 Pages: 1621 - 1633
Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning Akanksha RajputManoj Kumar Original Article 06 August 2021 Pages: 1635 - 1644
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro Anbuselvam MohanNicole RendineVenkateswara Rao Talluri Original Article 04 September 2021 Pages: 1645 - 1661
An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water Xiaopeng YangChunmei LiChenze Qi Original Article 19 August 2021 Pages: 1663 - 1674
Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach Sita Sirisha MadugulaSelvaraman NagamaniG. Narahari Sastry Original Article 01 September 2021 Pages: 1675 - 1695
Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach Shovonlal BhowmickAchintya SahaMd Ataul Islam Original Article Open access 05 September 2021 Pages: 1697 - 1714
Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR Donghui HuoHongzhao WangAixia Yan Original Article 12 October 2021 Pages: 1715 - 1730
Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology Jian-hong QiFang-xu DongXiao-long Wang Original Article 31 August 2021 Pages: 1731 - 1742
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities Hossameldin A. AzizAhmed M. M. El-SaghierMai E. Shoman Original Article 29 August 2021 Pages: 1743 - 1759
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines Merla Arjuna RajendraMuhammad NaseemKarickal Raman Haridas Short Communication 22 July 2021 Pages: 1761 - 1767
Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method Pratibha VermaSwati ChauhanVandana Srivastava Short Communication 27 August 2021 Pages: 1769 - 1777
Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development Chrisna MattheeGisella Terre’BlancheHelena D. Janse van Rensburg Comprehensive review 27 June 2021 Pages: 1779 - 1821
Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer Shobha UpretiSatish Chandra PandeyMukesh Samant Comprehensive review 08 July 2021 Pages: 1823 - 1835
Recent trends in the chemistry of Sandmeyer reaction: a review Rabia AkhtarAmeer Fawad ZahoorKulsoom Ghulam Ali Comprehensive review 20 August 2021 Pages: 1837 - 1873
The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds Arif Mermer Short review 20 October 2021 Pages: 1875 - 1892
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries Chandrabose SelvarajIshwar ChandraSanjeev Kumar Singh Short review 23 October 2021 Pages: 1893 - 1913