Works matching IS 13811991 AND DT 2024 AND VI 28 AND IP 4

Results: 51

AI and ML for small molecule drug discovery in the big data era II.

Published in:

2024

By:

Roy, Kunal

Publication type:

Editorial

Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1947, doi. 10.1007/s11030-024-10967-w

By:

Chikhale, Rupesh V.;
Pawar, Surbhi Pravin;
Kolpe, Mahima Sudhir;
Shinde, Omkar Dilip;
Dahlous, Kholood A.;
Mohammad, Saikh;
Patil, Pritee Chunarkar;
Bhowmick, Shovonlal

Publication type:

Article

Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2345, doi. 10.1007/s11030-024-10966-x

By:

Bazuhair, Mohammed A.;
Alghamdi, Anwar A.;
Baothman, Othman;
Afzal, Muhammad;
Alzarea, Sami I.;
Imam, Faisal;
Moglad, Ehssan;
Altayb, Hisham N.

Publication type:

Article

Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2331, doi. 10.1007/s11030-024-10960-3

By:

Kuldeep, Jitendra;
Chaturvedi, Neeraj;
Gupta, Dinesh

Publication type:

Article

Prediction of Mycobacterium tuberculosis cell wall permeability using machine learning methods.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2317, doi. 10.1007/s11030-024-10952-3

By:

Banerjee, Aritra;
Sharma, Anju;
Kamble, Pradnya;
Garg, Prabha

Publication type:

Article

MolGC: molecular geometry comparator algorithm for bond length mean absolute error computation on molecules.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1925, doi. 10.1007/s11030-024-10945-2

By:

Camarillo-Cisneros, Javier;
Ramirez-Alonso, Graciela;
Arzate-Quintana, Carlos;
Varela-Rodríguez, Hugo;
Guzman-Pando, Abimael

Publication type:

Article

Application progress of deep generative models in de novo drug design.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2411, doi. 10.1007/s11030-024-10942-5

By:

Liu, Yingxu;
Xu, Chengcheng;
Yang, Xinyi;
Zhang, Yanmin;
Chen, Yadong;
Liu, Haichun

Publication type:

Article

PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2301, doi. 10.1007/s11030-024-10937-2

By:

Yadav, Arvind Kumar;
Gupta, Pradeep Kumar;
Singh, Tiratha Raj

Publication type:

Article

Construction of IRAK4 inhibitor activity prediction model based on machine learning.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2289, doi. 10.1007/s11030-024-10926-5

By:

Zhao, Yihuan;
Wan, Qianwen;
He, Xiaoyu

Publication type:

Article

Exploring putative drug properties associated with TNF-alpha inhibition and identification of potential targets in cardiovascular disease using machine learning-assisted QSAR modeling and virtual reverse pharmacology approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2263, doi. 10.1007/s11030-024-10921-w

By:

Shah, Manisha;
Arumugam, Sivakumar

Publication type:

Article

Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2245, doi. 10.1007/s11030-024-10916-7

By:

Qin, Tianli;
Wang, Yijian;
Kong, Miaomiao;
Zhong, Hongliang;
Wu, Tao;
Xi, Zixuan;
Qian, Zhenyong;
Li, Ke;
Cai, Yuepiao;
Wu, Jianzhang;
Li, Wulan

Publication type:

Article

Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2229, doi. 10.1007/s11030-024-10914-9

By:

Wang, Na;
Wu, Xiaoyan;
Liang, Jianhuai;
Liu, Boping;
Wang, Bingfeng

Publication type:

Article

One-pot synthesis, characterization and antiviral properties of new benzenesulfonamide-based spirothiazolidinones.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2681, doi. 10.1007/s11030-024-10912-x

By:

Apaydın, Çağla Begüm;
Naesens, Lieve;
Cihan-Üstündağ, Gökçe

Publication type:

Article

In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2217, doi. 10.1007/s11030-024-10905-w

By:

Hang, Nguyen Thu;
Anh, Thai Doan Hoang;
Thanh, Le Nguyen;
Anh, Nguyen Viet;
Van Phuong, Nguyen

Publication type:

Article

Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2197, doi. 10.1007/s11030-024-10903-y

By:

Khatun, Samima;
Dasgupta, Indrasis;
Islam, Rakibul;
Amin, Sk. Abdul;
Jha, Tarun;
Dhaked, Devendra Kumar;
Gayen, Shovanlal

Publication type:

Article

A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2177, doi. 10.1007/s11030-024-10851-7

By:

Zabihian, Arash;
Asghari, Javad;
Hooshmand, Mohsen;
Gharaghani, Sajjad

Publication type:

Article

Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2163, doi. 10.1007/s11030-024-10839-3

By:

Hang, Nguyen Thu;
My, Than Thi Kieu;
Van Anh, Le Thi;
Van Anh, Phan Thi;
Anh, Thai Doan Hoang;
Van Phuong, Nguyen

Publication type:

Article

MLASM: Machine learning based prediction of anticancer small molecules.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2153, doi. 10.1007/s11030-024-10823-x

By:

Balaji, Priya Dharshini;
Selvam, Subathra;
Sohn, Honglae;
Madhavan, Thirumurthy

Publication type:

Article

Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2135, doi. 10.1007/s11030-024-10809-9

By:

Gomatam, Anish;
Hirlekar, Bhakti Umesh;
Singh, Krishan Dev;
Murty, Upadhyayula Suryanarayana;
Dixit, Vaibhav A.

Publication type:

Article

Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2119, doi. 10.1007/s11030-024-10806-y

By:

Zhou, Guozheng;
Li, Yan

Publication type:

Article

A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1907, doi. 10.1007/s11030-023-10799-0

By:

Shafiq, Muhammad;
Sherwani, Zaid Anis;
Mushtaq, Mamona;
Nur-e-Alam, Mohammad;
Ahmad, Aftab;
Ul-Haq, Zaheer

Publication type:

Article

Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2099, doi. 10.1007/s11030-023-10782-9

By:

Rudrapal, Mithun;
Kirboga, Kevser Kübra;
Abdalla, Mohnad;
Maji, Siddhartha

Publication type:

Article

Deep learning algorithms applied to computational chemistry.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2375, doi. 10.1007/s11030-023-10771-y

By:

Guzman-Pando, Abimael;
Ramirez-Alonso, Graciela;
Arzate-Quintana, Carlos;
Camarillo-Cisneros, Javier

Publication type:

Article

Classification models for predicting the bioactivity of pan-TRK inhibitors and SAR analysis.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2077, doi. 10.1007/s11030-023-10735-2

By:

Zhao, Xiaoman;
Kong, Yue;
Ji, Yueshan;
Xin, Xiulan;
Chen, Liang;
Chen, Guang;
Yu, Changyuan

Publication type:

Article

Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2365, doi. 10.1007/s11030-023-10718-3

By:

Lefin, Nicolás;
Herrera-Belén, Lisandra;
Farias, Jorge G.;
Beltrán, Jorge F.

Publication type:

Article

FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2065, doi. 10.1007/s11030-023-10714-7

By:

Charan, Ekambarapu Sree;
Sharma, Anju;
Sandhu, Hardeep;
Garg, Prabha

Publication type:

Article

Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1889, doi. 10.1007/s11030-023-10710-x

By:

Adhikari, Nilanjan;
Ayyannan, Senthil Raja

Publication type:

Article

Data mining and molecular dynamics analysis to detect HIV-1 reverse transcriptase RNase H activity inhibitor.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1869, doi. 10.1007/s11030-023-10707-6

By:

Ghafoor, Naeem Abdul;
Kırboğa, Kevser Kübra;
Baysal, Ömür;
Süzek, Barış Ethem;
Silme, Ragıp Soner

Publication type:

Article

In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2667, doi. 10.1007/s11030-023-10704-9

By:

Janse van Rensburg, Helena D.;
Suganuma, Keisuke;
N'Da, David D.

Publication type:

Article

In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2651, doi. 10.1007/s11030-023-10703-w

By:

Mittal, Ravi Kumar;
Purohit, Priyank;
Sankaranarayanan, Murugesan;
Muzaffar-Ur-Rehman, Mohammed;
Taramelli, Donatella;
Signorini, Lucia;
Dolci, Maria;
Basilico, Nicoletta

Publication type:

Article

Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2637, doi. 10.1007/s11030-023-10702-x

By:

Muralitharan, Ishwarya;
Sahoo, Ajaya Kumar;
Augusthian, Priya Dharshini;
Samal, Areejit

Publication type:

Article

Synthesis, and biological evaluation of EGFR/HER2-NAMPT conjugates for tumor treatment.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2617, doi. 10.1007/s11030-023-10701-y

By:

Ding, Mengyuan;
Shen, Qianqian;
Lu, Wei;
Zhu, Shulei

Publication type:

Article

Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2603, doi. 10.1007/s11030-023-10700-z

By:

Yang, Huan;
Cao, Jun;
Li, Jian-Min;
Li, Cheng;
Zhou, Wen-Wu;
Luo, Jin-Wen

Publication type:

Article

An updated literature on BRAF inhibitors (2018–2023).

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2689, doi. 10.1007/s11030-023-10699-3

By:

Maji, Lalmohan;
Teli, Ghanshyam;
Raghavendra, Nulgumnalli Manjunathaiah;
Sengupta, Sindhuja;
Pal, Rohit;
Ghara, Abhishek;
Matada, Gurubasavaraja Swamy Purawarga

Publication type:

Article

Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2583, doi. 10.1007/s11030-023-10698-4

By:

Shen, Yan;
Duan, Hongtao;
Yuan, Lu;
Asikaer, Aiminuer;
Liu, Yiyuan;
Zhang, Rui;
Liu, Yang;
Wang, Yuanqiang;
Lin, Zhihua

Publication type:

Article

Probing the origins of programmed death ligand-1 inhibition by implementing machine learning-assisted sequential virtual screening techniques.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2449, doi. 10.1007/s11030-023-10697-5

By:

Kuttappan, Shruthy;
Bhowmik, Ratul;
Gopi Mohan, C.

Publication type:

Article

Machine learning-based classification models for non-covalent Bruton's tyrosine kinase inhibitors: predictive ability and interpretability.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2429, doi. 10.1007/s11030-023-10696-6

By:

Li, Guo;
Li, Jiaxuan;
Tian, Yujia;
Zhao, Yunyang;
Pang, Xiaoyang;
Yan, Aixia

Publication type:

Article

Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2563, doi. 10.1007/s11030-023-10695-7

By:

vasuki, Archana;
christy, H. Jemmy;
Renugadevi, K.;
Dammalli, Manjunath

Publication type:

Article

Elucidating the functional impact of G137V and G144R variants in Maroteaux Lamy's Syndrome by Molecular Dynamics Simulation.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2049, doi. 10.1007/s11030-023-10694-8

By:

Madhana Priya, N.;
Archana Pai, P.;
Thirumal Kumar, D.;
Gnanasambandan, R.;
Magesh, R.

Publication type:

Article

Prediction of Rab5B inhibitors through integrative in silico techniques.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2547, doi. 10.1007/s11030-023-10693-9

By:

Kashyap, Dharmendra;
Koirala, Suman;
Saini, Vaishali;
Bagde, Pranit Hemant;
Samanta, Sunanda;
Kar, Parimal;
Jha, Hem Chandra

Publication type:

Article

Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2513, doi. 10.1007/s11030-023-10692-w

By:

Abdizadeh, Tooba

Publication type:

Article

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2495, doi. 10.1007/s11030-023-10691-x

By:

Boulaamane, Yassir;
Jangid, Kailash;
Britel, Mohammed Reda;
Maurady, Amal

Publication type:

Article

Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1849, doi. 10.1007/s11030-023-10690-y

By:

Ishfaq, Muhammad;
Shah, Syed Zahid Ali;
Ahmad, Ijaz;
Rahman, Ziaur

Publication type:

Article

You must be flexible enough to be trained, Mr. Dynamics simulator.

Published in:

2024

By:

Danazumi, Ammar Usman;
Umar, Haruna Isiyaku

Publication type:

Letter

Bioinspired thiazolo-[2,3-b] quinazolin-6-one derivatives as potent anti-cancer agents targeting EGFR: their biological evaluations and in silico assessment.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2479, doi. 10.1007/s11030-023-10688-6

By:

Mir, Showkat Ahmad;
Mohanta, Prajna Pramita;
Meher, Rajesh Kumar;
Baitharu, Iswar;
Behera, Ajaya Kumar;
Raut, Sangeeta;
Nayak, Binata

Publication type:

Article

Scoparone chemical modification into semi-synthetic analogues featuring 3-substitution for their anti-inflammatory activity.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2467, doi. 10.1007/s11030-023-10687-7

By:

Kumar, Chetan;
Chibber, Pankaj;
Painuli, Ritu;
Haq, Syed Assim;
Vishwakarma, Ram A.;
Singh, Gurdarshan;
Satti, Naresh K.;
Phatake, Ravindra S.

Publication type:

Article

A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2033, doi. 10.1007/s11030-023-10649-z

By:

Wu, Yanling;
Li, Menglong;
Shen, Jinru;
Pu, Xuemei;
Guo, Yanzhi

Publication type:

Article

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 2013, doi. 10.1007/s11030-023-10645-3

By:

Das, Bhanuranjan;
Mathew, Alen T.;
Baidya, Anurag T. K.;
Devi, Bharti;
Salmon, Rahul Rampa;
Kumar, Rajnish

Publication type:

Article

Classification of FLT3 inhibitors and SAR analysis by machine learning methods.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1995, doi. 10.1007/s11030-023-10640-8

By:

Zhao, Yunyang;
Tian, Yujia;
Pang, Xiaoyang;
Li, Guo;
Shi, Shenghui;
Yan, Aixia

Publication type:

Article

Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches.

Published in:

Molecular Diversity, 2024, v. 28, n. 4, p. 1983, doi. 10.1007/s11030-023-10638-2

By:

Martínez-López, Yoan;
Castillo-Garit, Juan A.;
Casanola-Martin, Gerardo M.;
Rasulev, Bakhtiyor;
Rodríguez-Gonzalez, Ansel Y.;
Martínez-Santiago, Oscar;
Barigye, Stephen J.

Publication type:

Article