Understanding drug‐likeness

Cited by (280)

Items 201–280 of 280

1. Fraction Lipophilicity Index (FLI)
   Anna Tsantili‐Kakoulidou, Maria Chatzopoulou, Vassilis John Demopoulos · 2018 · International Journal of Quantitative Structure-Property Relationships
2. In silico Investigation of inhibitory characteristics of phytoconstituents from Moringa oleifera against SARS-CoV-2 viral proteins
   Amit Kumar Shrivastava, Dipendra Chaudhary, Laxmi Shrestha, Anjan Palikhey, Chandrajeet Kumar Yadav, Deepak Basyal, Bishal Joshi, Mohammad Ujair Shekh · 2022 · Natural Resources for Human Health
3. Landscape Analysis of Quercetin: A Potential Candidate Against SARSCoV- 2
   Kamal Niaz, Furqan Shafqat, Shafeeq Ur Rehman, Omazia Nasir, Ayesha Sarwar · 2022 · Coronaviruses
4. Análise da atividade farmacológica e toxicológica do monoterpeno relacionado à Odontologia: estudo in silico
   José Henrique de Araújo Cruz, Ingridy Cristiny de Souza Moreira, Maria de Fátima Vieira Alves, Heloísa Mara Batista Fernandes de Oliveira, Abrahão Alves de Oliveira Filho, Maria Angélica Sátyro Gomes Alves · 2020 · ARCHIVES OF HEALTH INVESTIGATION
5. Impact of Microbial Natural Products on Antibacterial Drug Discovery
   Gabriella Molinari · 2013 · Antibiotics
6. In Silico Evaluation of Inhibitors of Plasmodium Falciparum AP2-I Transcription Factor and Plasmodium Falciparum Bromodomain Protein 1
   David Oladoke Oladejo, Gbolahan Oladipupo Oduselu, Titilope M. Dokunmu, Itunuoluwa Isewon, Esther Okafor, Emeka Iweala, Ezekiel Femi Adebiyi · 2022 · Research Square
7. Synthesis, Molecular Docking and Biological Evaluation of Napthyl N-Acyl Hydrazone Derivatives
   J. Sambrajyam, Vidya Rani Murthi, Rajitha Galla · 2022 · Asian Journal of Chemistry
8. Chemical Space of Small Molecule Exploration for the Elucidation of Cough Suppressant Pharmacology of Ying Su Ke/Zi
   Weili Pan, Yan Li · 2023 · Journal of Herbal Medicine
9. Pharmacological Potential of Fraxinus hookeri and Its Essential Oil: An Integrated In Vitro and In Silico Investigation of Antioxidant, DNA-Protective and Cytotoxic Effects
   Raheela Sarwar, Bashir Ahmad, Syed Sikandar Shah, Said Hassan, Amin Ullah · 2025 · Journal of Computational Biophysics and Chemistry
10. Drug likeness Properties ADME/T Analysis and Thrombolytic Activity of Phenolic Compounds in Allium sativum peel Extract - In-silico Approach
    M. Nagabharathi, Meera Bai Sampara · 2025 · Research Journal of Pharmacy and Technology
11. In Silico and In Vitro Analyses of Strawberry-Derived Extracts in Relation to Key Compounds’ Metabolic and Anti-Tumor Effects
    Lucia Camelia Pirvu, Amalia Ștefaniu, Sultana Niță, Nicoleta Radu, Georgeta Neagu · 2025 · International Journal of Molecular Sciences
12. In silico screening, ADMET analysis and computational simulation studies on Garcinia indica Choisy phytoconstituents as prospective antibreast cancer agents: a critical appraisal of the neglected plant
    Pooja Kushwaha, Sudhir Mehrotra, Rumana Ahmad · 2025 · 3 Biotech
13. Investigation of Novel Etoricoxib Analogues as Potential COX-II Inhibitors through a Bioisosteric Strategy, ADMET Evaluations, Docking Studies, and Molecular Dynamics Simulations
    Girija Prasad Swain, Sanmati Kumar Jain, Ajay Kumar Gupta, Dipti Pal, Neeraj Kumar · 2025 · Current Computer - Aided Drug Design
14. Computational insights into C–O–C-type Biflavonoids as multi-target inhibitors of ER α, PR, EGFR, and mTOR in breast cancer therapy
    Seraphin Benjamin Ngachilindi Mbeket, Stany L.T. Doungmo, Angélique Nicolas Messi · 2025 · Computational and Structural Biotechnology Reports
15. Isolation, structural characterisation and in silico evaluation of new biflavonoids from Ficus racemosa L.
    Suman Lata, Pushpendra Koli, Sultan Singh, Brijesh K. Bhadoria · 2026 · Natural Product Research
16. In silico profiling of commonly used insecticides, herbicides, and fungicides in Asia: a comparative chemical and toxicological study
    Fahmida Zaman, Chapal Kundu, Ratul Debnath, Anupam Sarker Avi, Ezaz Ahmed, Monir Uzzaman · 2026 · In Silico Pharmacology
17. Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile
    Gabriel Christian de Farias Morais, Marianna Corrêa, Daniel Melo de Oliveira Campos, Samira Sanami, Shahina Akter, Magdi E. A. Zaki, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira · 2026 · Future Microbiology
18. Synthesis, Characterization, Antimicrobial Activity, Docking, and In Silico ADMET Analysis of Some New 2,3‐Dihydrobenzo[b][1,4]thiazepine Derivatives
    Felix Odame, Reuben Ayivor-Djanie, Tatenda Madanhire, Jaclyn Mann, David Neglo, Salifu Nanga, Emmanuel Hamenoo, Cedric Dzidzor Kodjo Amengor, Susana Acheampong, Prince Danan Biniyam et al. · 2026 · BioMed Research International
19. Transcript-Level In Silico Analysis of Alzheimer’s Disease-Related Gene Biomarkers and Their Evaluation with Bioactive Flavonoids to Explore Therapeutic Interactions
    Muhammad Bilal Azmi, Affan Ahmed, Tehniat Faraz Ahmed, Fauzia Imtiaz, Uzma Asif, Uzma Zaman, Khalid Ali Khan, Asif Khan Sherwani · 2023 · ACS Omega
20. In Silico Pharmacological Prediction of Substituted Aminonitriles
    Bianca Araújo Fernandes Veras, Pamela Isabel Japura Huanca, Igor de Sousa Oliveira, Rafael Trindade Maia, Helivaldo Diógenes da Silva Souza, Sávio Benvindo Ferreira · 2023
21. Glycosylated Antibiotics: New Promising Bacterial Efflux Pumps Inhibitors
    Zahraa Ali Kamaz, Haruna Isiyaku Umar, Parth Doshi, Praveenya Suri · 2024 · Microbiology Research Journal International
22. Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES
    Tomoya Hömberg, Sanaz Mostaghim, Satoru Hiwa, Tomoyuki Hiroyasu · 2024 · IEEE Congress on Evolutionary Computation (CEC)
23. Therapeutic potential of freeze-dried Kaempferia galanga herbal formulation in alleviating hyperglycemia in diabetic mice: an in-vivo and in-silico investigation
    Flavius Phrangsngi Nonglang, Revelbornstar Snaitang, Dhritiman Roy, Shankupar Rynjah, Surya Bhan · 2024 · Oriental Pharmacy and Experimental Medicine
24. Succinic acid enhances sedative activity of diazepam through GABAergic receptor modulation: Evidence from behavioral approach and computational insights
    Md. Sakib Al Hasan, Yasin Emon, Mohammad Yahya Alshahrani, Imam Hossen Rakib, Emon Mia, Abida Sultana, Akayed Hasan, Muhammad Torequl Islam · 2025 · Naunyn-Schmiedeberg s Archives of Pharmacology
25. Análise farmacológica e toxicológica de dois enantiômeros derivados do monoterpeno citronelal: Uma abordagem in sílico
    Cássio Ilan Soares Medeiros, Daniele Silva, Abrahão Alves de Oliveira Filho, Edeltrudes de Oliveira Lima · 2017 · Revista Brasileira de Educação e Saúde
26. Desenvolvimento de modelos de QSAR e análise quimioinformática da sensibilização e permeabilidade da pele
    Vinícius de Medeiros Alves · 2014 · Portuguese National Funding Agency for Science, Research and Technology (RCAAP Project by FCT)
27. Computational Discovery of Potent Imidazole Derivatives as Inhibitors of SARS-CoV-2 Main Protease: An Integrated Approach Combining Molecular Dynamics and Binding Affinity Analysis
    Benjamin Ayodipupo Babalola, Abayomi Emmanuel Adegboyega · 2023 · Research Square
28. Antibacterial Sensitivity, Molecular Docking, Admet Analysis, Synthesis and Spectroscopic Structural Elucidation of Benzodioxol Linked Chalcone Derivatives
    Mallappa Naikodi, Mukesh Jangir, Anupama Sharma, Naveen Singh Chauhan, B. N. Nippu, Girish Chandra Sharma · 2024 · SSRN Electronic Journal
29. Comparative In Silico Analysis of Solanum tuberosum and Citrus sinensis Phytochemicals Synergy against Melanogenesis: Drug-Likeness, and Tyrosinase Inhibition Potential: IC₅₀, logP, HBD, HBA
    Aeman Mumtaz, Saman Mumtaz · 2025 · Research Square
30. Modern strategy for new medicine research: study of pharmacological activities of riachin, a non-cyanogenic cianoglycoside extracted from Bauhinia pentandra
    Pablo Antônio Maia de Farias, Ana Luíza de Aguiar Rocha Martin, Patrícia Gonçalves Pinheiro, Modesto Leite Rolim Neto, Tânia Maria Sarmento Silva, Marta Maria de França Fonteles · 2015 · International Archives of Medicine
31. Machine Learning and Scoring Functions (SFs) for Molecular Drug Discovery: Prediction and Characterisation of Druggable Drugs and Targets
    Irene L. Hudson, Shalem Leemaqz, Andrew David Abell · 2020 · Royal Society of Chemistry eBooks
32. Drug‐Like
    Bissan Al‐Lazikani · 2004 · Dictionary of Bioinformatics and Computational Biology
33. Faculty Opinions recommendation of Frameworks for targeting RNA with small molecules.
    John A. Lowe III · 2020 · Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature
34. Drug approval prediction based on the discrepancy between gene perturbation effects in cells and humans
    Sanguk Kim, Minhyuk Park, Donghyo Kim, Inhae Kim, Sin‐Hyeog Im · 2022 · Research Square
35. Innovative pharmaceutical strategies for niclosamide repositioning
    Eduardo José Barbosa · 2022
36. Pharmacokinetics, Tissue Distribution, and Formulation Study of a Small-molecule Inhibitor of MKLP2, LG157
    Namrta Choudhry, Jinhua Li, Ting Zhang, Jiadai Chenyu, Xiaohu Zhou, Qiong Shi, Gang Lv, Dun Yang · 2023 · bioRxiv (Cold Spring Harbor Laboratory)
37. Computational prediction of small molecules targeting Lassa fever drug target using quantitative structure activity relationship (QSAR) and random forest algorithm
    Angela Uche Makolo, Stephen Gboyega Pelumi · 2024 · Journal of Computational Biology and Bioinformatics Research
38. Phytochemicals from Himalayan medicinal plant, Zanthoxylum armatum, DC, (Timur), have potentials to block CYP-17, 5α-reductase and human androgen receptors to treat polycystic ovarian syndrome
    Suraj Joshi, Vinita Sharma, Suman Bhandari, Pramod Joshi, Shankar Mondal · 2024 · Research Square
39. The Discovery of Benzylidene‐Indenone as Selective Butyrylcholinesterase Inhibitor with Choline Acetyltransferase Gene and Neurite Promoting Abilities
    Luyi Ooi, Kim San Tang, Joash Ban Lee Tan, Keng Yoon Yeong · 2024 · ChemistrySelect
40. Pharmacophore modelling based virtual screening and molecular dynamics identified the novel inhibitors and drug targets against Waddlia chondrophila
    Sidra Aslam, Hossam M. A. Aljawdah, Mutee Murshed, Geidy E. Serrano · 2024 · Scientific Reports
41. AC-ModNet: Molecular Reverse Design Network Based on Attribute Classification
    Wei Wei, Jun Fang, Ning Yang, Qi Li, Lin Hu, Lanbo Zhao, Jie Han · 2024 · International Journal of Molecular Sciences
42. In Silico Identification of Canthin-6-one as a Pancreatic Lipase Inhibitory Anti-Obesity Drug Lead from Hibiscus Sabdariffa
    OLUSEGUN SAMSON AJALA, PEACE UDODIRI OKECHUKWU, DOLAPO OMOLADE INNOCENT-UGWU, OLAYINKA HANNAH DADA · 2024 · Nigerian Journal of Pharmaceutical Research
43. In Silico Studies of Khellin and Related Furochromenes by Modified POM Analysis
    Renata Gašparová · 2024
44. Toxicity Prediction and Risk Assessment of Industrial And Warfare Chemicals Using Machine Learning-Enhanced Qsar
    Sojeong Bae, Jeongyun Kim, Yoon Jeong Jang, Seongchan Lee, Jeongmin Bae, Doo‐Hee Lee, Won Bo Lee, Ku Kang · 2025 · SSRN Electronic Journal
45. Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design
    Samson Olusegun Afolabi, Abel Kolawole Oyebamiji, Omowumi Temitayo Akinola, David Oluwatobi Adekunle, Ehimen Annastasia Erazua, Ayodeji Arnold Olaseinde, Adesoji Alani Olanrewaju, Oluwakemi Ebenezer, Viacheslav Kravtsov, Екатерина Владимировна Скорб et al. · 2025 · Current Computer - Aided Drug Design
46. Exploring the Pharmacokinetics and safety of Avocado Seed Extract: A Novel Antioxidant Scrub Formulation
    Siti Jubaidah, Alfiana Dwi Puspita, Rizka Ayu Fitriana Dewi, Yullia Sukawaty, Rusdiati Helmidanora, Heri Wijaya · 2025 · Research Journal of Pharmacy and Technology
47. Exploring Aripiprazole Analogs as Antipsychotic Agents: Scaffold Morphing Approach, ADMET Profile Predictions, and Molecular Docking Studies
    Girija Prasad Swain, Dipti Pal, Ajay Kumar Gupta, Sanmati Kumar Jain · 2025 · Current Psychopharmacologye
48. In Silico Evaluations of the Anticancer Potential of Anthocyanins
    Lennin Isaac Garrido-Palazuelos, José Roberto Aguirre-Sánchez, Omar Guerra-Meza, José Andrés Medrano‐Félix, María Fernanda Sandoval-González · 2025 · Springer eBooks
49. Schweinfurthiamide as a Promising Anticancer Agent: Molecular Docking, Dynamics, and ADMET Insights Targeting MTHFD2
    Maram B. Alhawarri · 2025 · Journal of Pharmaceutical Innovation
50. Chemical Profiling and Biological Activities of Ruta montana Volatile Oil: In Vitro and In Silico ADME/Tox Assessment
    Nesrine Benkhaira, Naoufal El Hachlafi, Amine Elbouzidi, Mohamed Addi, Saâd Ibnsouda Koraichi, Kawtar Fikri-Benbrahim · 2025 · Scientifica
51. Characterization of moss Barbula constricta (Mitt.) by comprehensive FTIR/ GC-MS-based metabolomics coupled with network pharmacology and molecular docking revealed potential anti-inflammatory compounds
    Shiwani Latwal, Anju Rao · 2025 · Discover Chemistry.
52. Integrated molecular and ADME-toxicity profiling identifies PGV-5 and HGV-5 as potential agents to counteract multidrug-resistant (MDR) cancer
    Ritmaleni Ritmaleni, Rosalina Diani Prima Anargya, Najla Alivia, Prajona Marbun, Retno Murwanti, Ranti Kamila Habibie · 2025 · Scientific Reports
53. Benzothiazole and 2,3-dihydro-1,5-benzoxazepine Derivatives Demonstrate Antimicrobial Activity: An Antimicrobial and ADMET Study
    Felix Odame, David Neglo, Digby Francis Warner, Cedric Dzidzor Kodjo Amengor, Richmond Arthur · 2025 · Pharmaceutical Fronts
54. Additional file 1 of Network pharmacology and molecular docking approach to elucidate the mechanisms of Liuwei Dihuang pill in diabetic osteoporosis
    Zhaoqi Lu, Huang, Minling, Lin, Haixiong, Gaoxiang Wang, Li, Huilin · 2022 · Figshare
55. Assessing Drug-Likeness with Graph Neural Networks: A Negative-Sample-Free Approach
    Ruisi Yang, Jun Zhu, Qiangnan Ma, Yunfei Zhang · 2025 · International Conference on Image Processing, Intelligent Control and Computer Engineering (IPICE)
56. Quantum chemical and in silico-driven structural refinement of sulfanilamide for improved efficacy and safety
    Sadia Sultana, Mahmudul Hasan Shuvo, Fahmida Zaman, Md Shaharia Arfin Tasnub, Emranul Kabir, Monir Uzzaman · 2026 · In Silico Pharmacology
57. Predicting target and chemical druggability
    Tudor Ionel Oprea, Sorin I. Avram · 2026 · Elsevier eBooks
58. Dichlorophthalic Anhydride Derivatives as Anti‐Apoptotic and Antiproliferative Agents by Multi‐Targeted Mechanism: Biological Evaluation and Molecular Docking Studies
    Hatem A. Abuelizz, Maha Mohamed Soltan, Mohamed Marzouk, Hanem Mohamed Awad, Heba M. Abo‐Salem, Mohamed Mehawed Abdellatif, Gamal A E Mostafa, Essam A. Ali, Rashad A. Al‐Salahi · 2026 · Journal of Biochemical and Molecular Toxicology
59. Large language models and their use in drug design
    Tudor Ionel Oprea · 2026 · Elsevier eBooks
60. Characterization of natural product biological imprints for computer-aided drug design applications
    Noé Sturm · 2015
61. Integrated experimental and computational evaluation of novel benzopyran-2-one congeners as reactive oxygen species scavengers in inflammation
    M Bhalla, S. Shukla, Vibha R. Gujrati, Anil Kumar Saxena, Kripa Shanker, Varshini Dayanand Kore, Parth Sarthi Sen Gupta · 2026 · Computers in Biology and Medicine
62. Unsupervised Drug-Likeness Prediction via Graph Neural Networks
    Yunfei Zhang, Yawen Zou, Katsuya Hotta, Chunzhi Gu, Chao Zhang · 2025 · International Conference on Biomedical and Bioinformatics Engineering (ICBBE)
63. Integrated Quantum Chemical and Pharmacokinetic Profiling of 2‐Phenylbenzo[ d ]thiazole: A Multiscale Perspective on Structure and Bioactivity
    Abhishek Kumar, Saleem Javed, Sandeep Kumar Singh, Manoj Kumar, Umesh Kumar · 2026 · ChemistrySelect
64. Rational design and synthesis of novel bis-azole hybrids: biological evaluation and computational insights
    Sonia Rohilla, Pratibha Periwal, Vikas Verma, Ritika Chouhan, Vikramjeet Singh, Ashwani Kumar, Meenakshi Bhatia, Navneet Goyal · 2026 · Research on Chemical Intermediates
65. Spectroscopic investigation of 9-xanthenecarboxylic acid with DFT insights into reactivity and molecular interactions
    Ishwariya Murugan, Sivaranjani Tamilmani, S. Periandy, T. Jayavarthanan · 2026 · Spectroscopy Letters
66. Synthesis and antidiabetic profiling of substituted (1-(3-fluorophenyl)-1H-pyrazol-4-yl)methylene)thiosemicarbazide
    Sreenivasan Anisree, Poovan Shanmugavelan, Samuthiram Palanisamy, Devdutt Chaturvedi, Ram Kishore, Anoop Kumar Panday, Nitin Srivastava · 2026 · Journal of Molecular Structure
67. A cheminformatics and DFT exploration of a brominated sulfonamide with nonlinear optical response and preliminary in silico bioactivity assessment
    Bhijan Neupane, Khakendra Basnet, Jeevan Ghimire, Suresh Kumar Dhungel · 2026 · Molecular Diversity
68. Sustainable ionic liquid [CMMIM][BF4]-catalyzed one-pot multicomponent synthesis of spiro pyran-fused ninhydrin derivatives: Molecular docking, DFT, and in silico pharmacokinetics evaluation
    Shital Mohurle, Venkatesan Kali, Barnali Maiti · 2026 · Results in Chemistry
69. In-silico study to identify a potential KRAS G12D targeting compound using MRTX1133 as the lead molecule
    Aparana K, C Guruswaroop, Kavya K M, Devaiah N J, Sannathammegowda Krishnaveni · 2026 · In Silico Research in Biomedicine
70. Synthesis, characterization, biological activity evaluation, and in silico study of thiosemicarbazide-based Schiff bases and their Ni(II) complexes
    Md. Tariqul Islam, Md. Sohel Rana, Md. Saddam Hossain, Al Akramullazi, Shamiha Binte Matin, M. Abdul Latif, Md. Ali Asraf, Md. Faruk Hossen, Ranjan K. Mohapatra, Md. Kudrat‐E‐Zahan · 2026 · Spectroscopy Letters
71. A novel hydrazone Schiff base ligand with antitubercular potential and its nickel(II) complex: Synthesis, DFT study, molecular docking, and dynamics simulation
    Md. Shohag Hossain, Md. Mamun OR Roshid, Md. Abdur Rakib, MD Shariare Hossen Ashik, Mahfuja Faria Tondra, Md. Sohel Rana, Md. Abdul Alim, Sultana Shakila Khan, Md. Belayet Hossain Howlader, Ryuta Miyatake et al. · 2026 · Journal of Molecular Structure
72. Temporally Validated Models for Target “Tclin-likeness”
    Mohammed A. Quazi, Suman Sirimulla, Cristian Bologa, Alexei O. Pushechnikov, Bill Farley, Nikolay Savchuk, Tudor Ionel Oprea · 2026 · Journal of Chemical Information and Modeling
73. Drug-Likeness, Druggability, and Molecular Developability via Chemometric Evaluation: A Review
    Beibei Yu, Hao-Yu Zhu, Rongling Gu, Shijie Du, Wei Shi, Lu Xu · 2026 · Journal of Chemical Information and Modeling
74. Discovery of Anti-apoptotic BAX Inhibitors
    Marta Diceglie, Jörg Contzen, Andreas Oder, Arundhasa Chandrabalan, Max Ruwolt, Justin Kale, Anton F. Ketzel, Scott Houliston, Edgar Specker, Silke Radetzki et al. · 2026 · Journal of Medicinal Chemistry
75. BindingDB Entry 50034404: Quinolinone-based agonists of S1P¿?: use of a N-scan SAR strategy to optimize in vitro and in vivo activity.
    BindingDB · 2012 · UC San Diego
76. BindingDB Entry 50010865: A New Class of Dengue and West Nile Virus Protease Inhibitors with Submicromolar Activity in Reporter Gene DENV-2 Protease and Viral Replication Assays.
    BindingDB · 2021 · UC San Diego
77. BindingDB Entry 50012343: From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement.
    BindingDB · 2022 · UC San Diego
78. BindingDB Entry 50022045: Synthesis, biosimulation and pharmacological evaluation of benzimidazole derivatives with antihypertensive multitarget effect.
    BindingDB · 2025 · UC San Diego
79. BindingDB Entry 50048172: Optimization and biological evaluation of aminopyrimidine-based I¿B kinaseß inhibitors with potent anti-inflammatory effects.
    BindingDB · 2018 · UC San Diego
80. Integrating QSAR, molecular dynamics and MM-GBSA to re-rank natural product–derived DPP4 candidates from virtual screening
    Emre Aktaş · 2026 · SAR and QSAR in environmental research