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Venues (Conferences, Journals, ...)
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GrowBag graphs for keyword ? (Num. hits/coverage)
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The graphs summarize 18 occurrences of 18 keywords
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Results
Found 392 publication records. Showing 392 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
105 | Winston Yu-Chen Chen, Po-Yuan Chen, Calvin Yu-Chian Chen, Jing-Gung Chung |
Exploring 3D-QSAR pharmacophore mapping of azaphenanthrenone derivatives for mPGES-1 inhibition Using HypoGen technique. |
CIBCB |
2008 |
DBLP DOI BibTeX RDF |
|
91 | Satoshi Fujishima, Yoshimasa Takahashi, Takashi Okada |
Pharmacophore Knowledge Refinement Method in the Chemical Structure Space. |
Discovery Science |
2007 |
DBLP DOI BibTeX RDF |
Chemical structure space, Structure activity relationship, Pharmacophore, Knowledge refinement |
83 | Yuval Inbar, Dina Schneidman-Duhovny, Oranit Dror, Ruth Nussinov, Haim J. Wolfson |
Deterministic Pharmacophore Detection Via Multiple Flexible Alignment of Drug-Like Molecules. |
RECOMB |
2007 |
DBLP DOI BibTeX RDF |
Computer-Aided Drug Design (CADD), Rational Drug Discovery, 3D Molecular Similarity, 3D Molecular Superposition |
69 | Ashwin Srinivasan 0001, David Page, Rui Camacho, Ross D. King |
Quantitative pharmacophore models with inductive logic programming. |
Mach. Learn. |
2006 |
DBLP DOI BibTeX RDF |
Pharmacophore models, ILP, Statistical relational learning |
61 | Jinn-Moon Yang, Tsai-Wei Shen, Yen-Fu Chen, Yi-Yuan Chiu |
An Evolutionary Approach with Pharmacophore-Based Scoring Functions for Virtual Database Screening. |
GECCO (1) |
2004 |
DBLP DOI BibTeX RDF |
|
51 | Gordon M. Crippen |
Intervals and the deduction of drug binding site models. |
HICSS (5) |
1995 |
DBLP DOI BibTeX RDF |
chemical structure, drug binding site models, binding affinities, common receptor macromolecule, receptor, energetic features, common binding site, chemical structures, pharmacophore, bioactive conformations, conformational flexibility, stereospecific binding, qualitative binding data, chemically similar ligands, biology computing, intervals, chemistry, deduction, geometric features, chemistry computing, computer algorithm, drugs |
36 | Lubabah A. Mousa, Mámon M. Hatmal, Mutasem O. Taha |
Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study. |
J. Comput. Aided Mol. Des. |
2022 |
DBLP DOI BibTeX RDF |
|
36 | Rand Shahin, Lubna Swellmeen, Omar Shaheen, Nour Aboalhaija, Maha Habash |
Identification of novel inhibitors for Pim-1 kinase using pharmacophore modeling based on a novel method for selecting pharmacophore generation subsets. |
J. Comput. Aided Mol. Des. |
2016 |
DBLP DOI BibTeX RDF |
|
36 | Sayan Ranu, Ambuj K. Singh |
Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space. |
J. Chem. Inf. Model. |
2011 |
DBLP DOI BibTeX RDF |
|
36 | Fanny Bonachéra, Dragos Horvath |
Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure-Activity Relationships. |
J. Chem. Inf. Model. |
2008 |
DBLP DOI BibTeX RDF |
|
36 | Fanny Bonachéra, Benjamin Parent, Frédérique Barbosa, Nicolas Froloff, Dragos Horvath |
Fuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes. |
J. Chem. Inf. Model. |
2006 |
DBLP DOI BibTeX RDF |
|
36 | Joan R. Cucarull-González, Christian Laggner, Thierry Langer |
Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D Database Search for Chemical Feature-Based Pharmacophore Models: One Application Study of ETA- and ETB-Selective Antagonists. |
J. Chem. Inf. Model. |
2006 |
DBLP DOI BibTeX RDF |
|
36 | Isaac B. Bersuker, Süleyman Bahçeci, James E. Boggs, Robert S. Pearlman |
An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity. |
J. Comput. Aided Mol. Des. |
1999 |
DBLP DOI BibTeX RDF |
|
29 | Paul W. Finn, Lydia E. Kavraki |
Computational Approaches to Drug Design. |
Algorithmica |
1999 |
DBLP DOI BibTeX RDF |
Computer-assisted pharmaceutical drug design, Conformational search, Pharmacophore identification, Molecular surfaces |
22 | Jufang Shan, Jie J. Zheng |
Optimizing Dvl PDZ domain inhibitor by exploring chemical space. |
J. Comput. Aided Mol. Des. |
2009 |
DBLP DOI BibTeX RDF |
Chemical space, PDZ domain inhibitors, Wnt signaling pathway, SAR, Virtual screening, NMR |
22 | Roberto Andreani, José Mario Martínez, Leandro Martínez, Flávio S. Yano |
Continuous optimization methods for structure alignments. |
Math. Program. |
2008 |
DBLP DOI BibTeX RDF |
Protein alignment, Order-value optimization, Continuous optimization, Gauss-Newton method, Structural alignment |
22 | Yanliang Ren, Qingye Zhang, Jian Wan 0004, Xiangcheng Huang, Peng Xie, Guangfu Yang |
Implementation of CCNUGrid-Based Drug Virtual Screening Applications Using Workflow Techniques. |
GCC Workshops |
2006 |
DBLP DOI BibTeX RDF |
|
22 | David P. Enot, Ross D. King |
Application of Inductive Logic Programming to Structure-Based Drug Design. |
PKDD |
2003 |
DBLP DOI BibTeX RDF |
|
22 | Jean-Daniel Boissonnat, Frédéric Cazals, Julia Flötotto |
2D-Structure Drawings of Similar Molecules. |
GD |
2000 |
DBLP DOI BibTeX RDF |
|
22 | Stephen H. Muggleton |
Knowledge Discovery in Biological and Chemical Domains. |
Discovery Science |
1998 |
DBLP DOI BibTeX RDF |
|
18 | Omeir Khan, George Jones, Maria Lazou, Diane Joseph-McCarthy, Dima Kozakov, Dmitri Beglov, Sandor Vajda |
Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Angel Jonathan Ruiz-Moreno, Raziel Cedillo-González, Luis Cordova-Bahena, Zhiqiang An, José L. Medina-Franco, Marco Velasco-Velázquez |
Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 Mpro Inhibitors from Large Chemical Libraries. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Seloua Hadiby, Yamina Mohamed Ben Ali |
Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene. |
J. Bioinform. Comput. Biol. |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Chunyan Tang, Cheng Zhong, Mian Wang, Fengfeng Zhou |
FMGNN: A Method to Predict Compound-Protein Interaction With Pharmacophore Features and Physicochemical Properties of Amino Acids. |
IEEE ACM Trans. Comput. Biol. Bioinform. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Nour Jamal Jaradat, Mámon M. Hatmal, Dana Alqudah, Mutasem Omar Taha |
Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study. |
J. Comput. Aided Mol. Des. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Nour Jamal Jaradat, Mámon M. Hatmal, Dana Alqudah, Mutasem Omar Taha |
Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study. |
J. Comput. Aided Mol. Des. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Jörg Heider, Jonas Kilian, Aleksandra Garifulina, Steffen Hering, Thierry Langer, Thomas Seidel |
Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. |
J. Chem. Inf. Model. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Francois Berenger, Koji Tsuda |
3D-Sensitive Encoding of Pharmacophore Features. |
J. Chem. Inf. Model. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D. Hammock, F. Javier Luque |
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. |
J. Chem. Inf. Model. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Seonghwan Seo, Woo Youn Kim |
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling. |
CoRR |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Jingyu Zhu, Dan Sun, Xintong Li, Lei Jia, Yanfei Cai, Yun Chen, Jian Jin, Li Yu |
Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening. |
Comput. Biol. Chem. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Clayton Fernando Rencilin, Joseph Christina Rosy, Krishnan Sundar |
Generation of 2D-QSAR and pharmacophore models for fishing better anti-leishmanial therapeutics. |
Int. J. Comput. Biol. Drug Des. |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Amar Ghosh, Shreya Mukherjee, Prakash C. Jha, Anu Manhas |
Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations. |
Comput. Biol. Medicine |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Piyush Kumar Yadav, Suchitra Singh, Ajay Kumar Singh |
'3D-QSAR-based, pharmacophore modelling, virtual screening, and molecular docking studies for identification of hypoxia-inducible factor-1 inhibitor with potential bioactivity. |
Comput. Biol. Medicine |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Goverdhan Lanka, Darakhshan Begum, Suvankar Banerjee, Nilanjan Adhikari, Yogeeswari P, Balaram Ghosh |
Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors. |
Comput. Biol. Medicine |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Anish Nag, Adhiraj Dasgupta, Sutirtha Sengupta, Tapan Kumar Lai, Krishnendu Acharya |
An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a hypothetical mutated main protease of SARS-CoV-2 virus. |
Comput. Biol. Medicine |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Mayasah Al-Nema, Anand Gaurav, Vannajan Sanghiran Lee |
Designing of 2,3-dihydrobenzofuran derivatives as inhibitors of PDE1B using pharmacophore screening, ensemble docking and molecular dynamics approach. |
Comput. Biol. Medicine |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Etienne Lehembre, Johanna Giovannini, Damien Geslin, Alban Lepailleur, Jean Luc Lamotte, David Auber, Abdelkader Ouali, Bruno Crémilleux, Albrecht Zimmermann, Bertrand Cuissart, Ronan Bureau |
Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta. |
J. Cheminformatics |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Dajin Zhang, Tong Xin, Xiangyan Xu, Yudong Wang, Meiyun Shi, Yajun Liu, Ruixin Ma, Hongyu Xue |
Virtual Screening of Iridoids SGLT2 Inhibitors Based on Molecular Docking and Pharmacophore Model. |
BIBM |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Sivakumar Prasanth Kumar, Nandan Y. Dixit, Chirag N. Patel, Rakesh M. Rawal, Himanshu A. Pandya |
PharmRF: A machine-learning scoring function to identify the best protein-ligand complexes for structure-based pharmacophore screening with high enrichments. |
J. Comput. Chem. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Seloua Hadiby, Yamina Mohamed Ben Ali |
Deep Learning Based-Virtual Screening Using 2D Pharmacophore Fingerprint in Drug Discovery. |
Neural Process. Lett. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Damien Geslin, Alban Lepailleur, Jean-Luc Manguin, Nhat-Vinh Vo, Jean Luc Lamotte, Bertrand Cuissart, Ronan Bureau |
Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data. |
J. Chem. Inf. Model. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Farzin Hadizadeh, Razieh Ghodsi, Salimeh Mirzaei, Amirhossein Sahebkar |
In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening. |
Comput. Math. Methods Medicine |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Shun Liu, Jianchao Zhou, Ziyan Feng, Jiawen Zhang, Shuang Li, Zilong Jin, Chenfei Zhang, Shiliang Li, Gaoqi He, Honglin Li |
VRPharmer: bringing virtual reality into pharmacophore-based virtual screening with interactive exploration and realistic visualization. |
Bioinform. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Huimin Zhu, Renyi Zhou, Jing Tang, Min Li |
PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Neha Jain 0004, Md Fulbabu Sk, Amit Mishra, Parimal Kar, Amit Kumar 0016 |
Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches. |
Comput. Biol. Chem. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Lei Jia, Lingling Wang, Yingmin Jiang, Lei Xu 0035, Yanfei Cai, Yun Chen, Jian Jin, Huiyong Sun, Jingyu Zhu |
Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib via energetic, pharmacophore and dissociation pathway analyses. |
Comput. Biol. Medicine |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Asmaa Raafat, Samar Mowafy, Sahar M. Abouseri, Marwa A. Fouad, Nahla A. Farag |
Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation. |
Comput. Biol. Medicine |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Hossam Nada, Kyeong Lee, Lizaveta Gotina, Ae Nim Pae, Ahmed Elkamhawy |
Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches. |
Comput. Biol. Medicine |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Yue Kong, Xiaoman Zhao, Ruizi Liu, Zhenwu Yang, Hongyan Yin, Bowen Zhao, Jinling Wang, Bingjie Qin, Aixia Yan |
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation. |
J. Cheminformatics |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Seloua Hadiby, Yamina Mohamed Ben Ali |
FNN Based-Virtual Screening Using 2D Pharmacophore Fingerprint for Activity Prediction in Drug Discovery. |
Int. J. Comput. Intell. Appl. |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Mengjiao Guo, Hui Zheng, Tengfei Ji, Hu Fa, Jing He 0004 |
A Triangle Framework among Subgraph Isomorphism, Pharmacophore and Structure-function Relationship. |
WWW (Companion Volume) |
2022 |
DBLP DOI BibTeX RDF |
|
18 | Yuxia Mao, Shiliang Li, Bojie Gong, Luhua Lai, Gaoqi He, Honglin Li |
ePharmer: An integrated and graphical software for pharmacophore-based virtual screening. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Minsup Kim, Kichul Park, Wonsang Kim, Sangwon Jung, Art E. Cho |
Target-Specific Drug Design Method Combining Deep Learning and Water Pharmacophore. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Dawid Warszycki, Lukasz Struski, Marek Smieja, Rafal Kafel, Rafal Kurczab |
Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Hiroshi Nakano, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu |
Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Enrico Glaab, Ganesh Babu Manoharan, Daniel Abankwa |
Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and in Vitro Experimental Validation of Computationally Screened Inhibitors. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Benjamin P. Brown, Jeffrey L. Mendenhall, Alexander R. Geanes, Jens Meiler |
General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Samuel K. Kwofie, Nigel N. O. Dolling, Emmanuel Donkoh, Godwin M. Laryea, Lydia Mosi, Whelton A. Miller III, Michael B. Adinortey, Michael D. Wilson |
Pharmacophore-Guided Identification of Natural Products as Potential Inhibitors of Mycobacterium ulcerans Cystathionine γ-Synthase MetB. |
Comput. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Dawid Warszycki, Lukasz Struski, Marek Smieja, Rafal Kafel, Rafal Kurczab |
Pharmacoprint - a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design. |
CoRR |
2021 |
DBLP BibTeX RDF |
|
18 | Nung-Yu Hsu, Nikhil Pathak, Yun-Ti Chen, Yen-Chao Hsu, Jinn-Moon Yang |
Pharmacophore anchor models of ATAT1 to discover potential inhibitors and lead optimization. |
Comput. Biol. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Xuan Jiang, Shuxiang Li, Hongbin Zhang, Liang-Liang Wang |
Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation. |
Comput. Biol. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Umesh Panwar, Sanjeev Kumar Singh |
In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling, molecular docking, and dynamics simulations. |
Comput. Biol. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Jainey Puthenveettil James, Afiya Abdul Aziz, Dhanya Krishnan, Pankaj Kumar, Abhishek Kumar |
Molecular docking and pharmacophore modelling of phytoconstituents of vaccinium secundiflorum for antidiabetic and antioxidant activity. |
Int. J. Comput. Biol. Drug Des. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Mukuo Wang, Shujing Hou, Yu Wei, Dongmei Li, Jianping Lin |
Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking. |
PLoS Comput. Biol. |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel |
QPHAR: quantitative pharmacophore activity relationship: method and validation. |
J. Cheminformatics |
2021 |
DBLP DOI BibTeX RDF |
|
18 | Siduo Jiang, Miklos Feher, Christopher I. Williams, Brian Cole, David E. Shaw |
AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets. |
J. Chem. Inf. Model. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Hiroshi Nakano, Tomoyuki Miyao, Kimito Funatsu |
Exploring Topological Pharmacophore Graphs for Scaffold Hopping. |
J. Chem. Inf. Model. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone |
Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach. |
Comput. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Baichun Hu, Johnson Joseph, Xiaohui Geng, Yiheng Wu, Muhammad R. Suleiman, Xinyue Liu, JiYue Shi, Xiujun Wang, Zhicheng He 0003, Jian Wang 0019, Mao-Sheng Cheng |
Refined pharmacophore features for virtual screening of human thromboxane A2 receptor antagonists. |
Comput. Biol. Chem. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Mohammed Afzal Azam, Janarthanan Thathan, Srikanth Jupudi |
Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors. |
Comput. Biol. Chem. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Shailima Rampogu, Gihwan Lee, Ravinder Doneti, Keun Woo Lee |
Short communication for targeting natural compounds against HER2 kinase domain as potential anticancer drugs applying pharmacophore based molecular modelling approaches- part 2. |
Comput. Biol. Chem. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Shuxiang Li, Shuqun Zhang, Dingyuan Chen, Xuan Jiang, Bin Liu, Hongbin Zhang, Munikishore Rachakunta, Zhili Zuo |
Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches. |
Comput. Biol. Chem. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Rohini Kanagavelu, Shanthi Veerappapillai |
Identification of novel neuraminidase inhibitors through e-pharmacophore based virtual screening. |
Int. J. Comput. Biol. Drug Des. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Nikita Chordia, Deepak Bhayal, Priyesh Hardia |
In silico drug target identification and pharmacophore mapping for Leishmania donovani based on metabolic pathways. |
Int. J. Comput. Biol. Drug Des. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Kriti Kashyap, Rita Kakkar |
Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors. |
Comput. Biol. Medicine |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Manoj Kumar Yadav, Ravi Rao Bharti, Mayank Rashmi |
Exploration and identification of novel inhibitors against Knowpain-4 of P. knowlesi using a combinatorial 3D pharmacophore modeling approach. |
Netw. Model. Anal. Health Informatics Bioinform. |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Xiaobo Mai, Chunyan Yang, Lulu Wang, Xiangmin Tan, Zhenqin Yuan, Jiazhong Li, Xin Wang |
Pharmacophore study using the HipHop for the screening novel potential BH3-mimetic compounds. |
HealthCom |
2020 |
DBLP DOI BibTeX RDF |
|
18 | Balakumar Chandrasekaran, Nikhil Agrawal, Sandeep Kaushik |
Pharmacophore Development. |
Encyclopedia of Bioinformatics and Computational Biology (2) |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Galyna P. Volynets, Sergiy A. Starosyla, Mariia Yu. Rybak, Volodymyr G. Bdzhola, Oksana P. Kovalenko, Vasyl S. Vdovin, Sergiy M. Yarmoluk, Michail A. Tukalo |
Dual-targeted hit identification using pharmacophore screening. |
J. Comput. Aided Mol. Des. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Nizar A. Al-Shar'i, Qosay A. E. Al-Balas, Rand A. Al-Waqfi, Mohammad A. Hassan, Amer E. Alkhalifa, Nehad M. Ayoub |
Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking. |
J. Comput. Aided Mol. Des. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Benjamin P. Brown, Jeffrey L. Mendenhall, Jens Meiler |
BCL: : MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping. |
J. Chem. Inf. Model. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Viet-Khoa Tran-Nguyen, Franck Da Silva, Guillaume Bret, Didier Rognan |
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening. |
J. Chem. Inf. Model. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Tobias Fehlmann, Michael C. Hutter |
Conservation and Relevance of Pharmacophore Point Types. |
J. Chem. Inf. Model. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski |
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening. |
J. Chem. Inf. Model. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Ting Ran, Wenjuan Li, Bingling Peng, Binglan Xie, Tao Lu, Shuai Lu, Wen Liu |
Virtual Screening with a Structure-Based Pharmacophore Model to Identify Small-Molecule Inhibitors of CARM1. |
J. Chem. Inf. Model. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Xiao-Yan Feng, Wen-Qing Jia, Xin Liu, Zhi Jing 0002, Ya-Ya Liu, Wei-Ren Xu, Xian-Chao Cheng |
Identification of novel PPARα/γ dual agonists by pharmacophore screening, docking analysis, ADMET prediction and molecular dynamics simulations. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Ankur Chaudhuri, Nandagopal Hudait, Sibani Sen Chakraborty |
Pharmacophore modeling coupled with molecular dynamic simulation approach to identify new leads for meprin-β metalloprotease. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Surabhi Johari, Ashwani Sharma, Subrata Sinha, Aparoop Das |
Integrating pharmacophore mapping, virtual screening, density functional theory, molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Nutan Chauhan, Raju Poddar |
In silico pharmacophore modeling and simulation studies for searching potent antileishmanials targeted against Leishmania donovani nicotinamidase. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
|
18 | Yingying Li, Jiale Peng, Penghua Li, Haibo Du, Yaping Li, Xingyong Liu, Li Zhang, Liang-Liang Wang, Zhili Zuo |
Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Chandan Kumar, Lakshmi P. T. V., Annamalai Arunachalam |
Structure based pharmacophore study to identify possible natural selective PARP-1 trapper as anti-cancer agent. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Sitrarasu Vijaya Prabhu, Sanjeev Kumar Singh |
E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Mahmoud A. Al-Sha'er, Qosay A. E. Al-Balas, Mohammad A. Hassan, Ghazi A. Al Jabal, Ammar M. Almaaytah |
Combination of pharmacophore modeling and 3D-QSAR analysis of potential glyoxalase-I inhibitors as anticancer agents. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Shailima Rampogu, Shraddha Parate, Saravanan Parameswaran, Chanin Park, Ayoung Baek, Minky Son, YoHan Park, Seok Ju Park, Keun Woo Lee |
Natural compounds as potential Hsp90 inhibitors for breast cancer-Pharmacophore guided molecular modelling studies. |
Comput. Biol. Chem. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Satheeshkumar Sellamuthu, Ashok Kumar, Sushil Kumar Singh 0002 |
De novo drug design, pharmacophore search and molecular docking for inhibitors to treat TB and HIV co-infection. |
Int. J. Comput. Biol. Drug Des. |
2019 |
DBLP DOI BibTeX RDF |
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18 | Mohemmed Faraz Khan, Garima Verma, Perwez Alam, Mymoona Akhter, Md Afroz Bakht, Syed Misbahul Hasan, Mohammad Shaquiquzzaman, Mohammad Mumtaz Alam |
Dibenzepinones, dibenzoxepines and benzosuberones based p38α MAP kinase inhibitors: Their pharmacophore modelling, 3D-QSAR and docking studies. |
Comput. Biol. Medicine |
2019 |
DBLP DOI BibTeX RDF |
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18 | Youjun Xu, Shiwei Wang, Qiwan Hu, Shuaishi Gao, Xiaomin Ma, Weilin Zhang, Yihang Shen, Fangjin Chen, Luhua Lai, Jianfeng Pei |
CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction. |
Nucleic Acids Res. |
2018 |
DBLP DOI BibTeX RDF |
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18 | Haneesh Jasuja, Navriti Chadha, Pankaj Kumar Singh 0003, Maninder Kaur, Malkeet Singh Bahia, Om Silakari |
Putative dual inhibitors of Janus kinase 1 and 3 (JAK1/3): Pharmacophore based hierarchical virtual screening. |
Comput. Biol. Chem. |
2018 |
DBLP DOI BibTeX RDF |
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18 | Muhammad Arba, Andry Nur-Hidayat, Slamet Ibrahim Surantaadmaja, Daryono Hadi Tjahjono |
Pharmacophore-based virtual screening for identifying β5 subunit inhibitor of 20S proteasome. |
Comput. Biol. Chem. |
2018 |
DBLP DOI BibTeX RDF |
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