Search results for "pharmacophore"

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
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
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
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
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
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
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
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
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
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
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