Related references
Note: Only part of the references are listed.A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation
Iqbal Azad et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Simultaneous quantification and ADME prediction of AD-1 and its eight metabolites in rat feces, and screening of PARP-1 inhibitors through molecular docking
Meng Ding et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Identification of potential SARS-CoV-2 entry inhibitors by targeting the interface region between the spike RBD and human ACE2
Arun Bahadur Gurung et al.
JOURNAL OF INFECTION AND PUBLIC HEALTH (2021)
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening
Pagadala Revathi et al.
STRUCTURAL CHEMISTRY (2021)
Synthesis, quantum chemical study, AIM simulation, in silico ADMET profile analysis, molecular docking and antioxidant activity assessment of aminofuran derivatives
Iqbal Azad et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor
Jing-Fang Yang et al.
BRIEFINGS IN BIOINFORMATICS (2020)
XVI International Symposium on Marine Natural Products vertical bar XI European Conference on Marine Natural Products Preface
Rui Pedrosa et al.
MARINE DRUGS (2020)
Phenanthridine derivatives as promising new anticancer agents: synthesis, biological evaluation and binding studies
Iqbal Azad et al.
FUTURE MEDICINAL CHEMISTRY (2020)
α-Aminophosphonates as Potential PARP1 Inhibitors
Stephanie S. Schweiker et al.
CHEMISTRYSELECT (2020)
Synthesis, Molecular Docking, and In Vitro Boron Neutron Capture Therapy Assay of Carboranyl Sinomenine
Jianghong Cai et al.
MOLECULES (2020)
admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties
Hongbin Yang et al.
BIOINFORMATICS (2019)
Design and synthesis of novel PARP-1 inhibitors based on pyridopyridazinone scaffold
Ghada F. Elmasry et al.
BIOORGANIC CHEMISTRY (2019)
Swiss Target Prediction: updated data and new features for efficient prediction of protein targets of small molecules
Antoine Daina et al.
NUCLEIC ACIDS RESEARCH (2019)
Protein Interaction Z Score Assessment (PIZSA): an empirical scoring scheme for evaluation of protein-protein interactions
Ankit A. Roy et al.
NUCLEIC ACIDS RESEARCH (2019)
Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking and Biological Evaluation for Identification of Potential Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors
Yunjiang Zhou et al.
MOLECULES (2019)
Nano-Enhanced Drug Delivery and Therapeutic Ultrasound for Cancer Treatment and Beyond
Priyanka Tharkar et al.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY (2019)
Cancer statistics, 2019
Rebecca L. Siegel et al.
CA-A CANCER JOURNAL FOR CLINICIANS (2019)
Improving inverse docking target identification with Z-score selection
Stephanie S. Kim et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2019)
Synthesis, preliminarily biological evaluation and molecular docking study of new Olaparib analogues as multifunctional PARP-1 and cholinesterase inhibitors
Cheng-Zhi Gao et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2019)
Regio- and Stereospecific Synthesis of Oridonin D-Ring Aziridinated Analogues for the Treatment of Triple-Negative Breast Cancer via Mediated Irreversible Covalent Warheads
Ye Ding et al.
JOURNAL OF MEDICINAL CHEMISTRY (2018)
Exploring the novel heterocyclic derivatives as lead molecules for design and development of potent anticancer agents
Iqbal Azad et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2018)
Economic burden of cancer in India: Evidence from cross-sectional nationally representative household survey, 2014
Sunil Rajpal et al.
PLOS ONE (2018)
Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries
Freddie Bray et al.
CA-A CANCER JOURNAL FOR CLINICIANS (2018)
Comparative Study of Carborane- and Phenyl-Modified Adenosine Derivatives as Ligands for the A2A and A3 Adenosine Receptors Based on a Rigid in Silico Docking and Radioligand Replacement Assay
Marian Vincenzi et al.
MOLECULES (2018)
Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies
Ramin Ekhteiari Salmas et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2017)
Facile synthesis of novel spiroheterocycles via diastereoselective aziridination of cyclic enones
Kai-Chuan Yang et al.
RSC ADVANCES (2017)
In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans
Lisa Chedik et al.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH (2017)
Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach
Salete J. Baptista et al.
PLOS ONE (2017)
Cancer nanomedicine: a review of recent success in drug delivery
Stephanie Tran et al.
CLINICAL AND TRANSLATIONAL MEDICINE (2017)
In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors
Ramin Ekhteiari Salmas et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2016)
A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules
Antoine Daina et al.
CHEMMEDCHEM (2016)
Molecular Docking and Structure-Based Drug Design Strategies
Leonardo G. Ferreira et al.
MOLECULES (2015)
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
David Gfeller et al.
NUCLEIC ACIDS RESEARCH (2014)
Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins
Jawahar L. Jat et al.
SCIENCE (2014)
Native contacts determine protein folding mechanisms in atomistic simulations
Robert B. Best et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Natural product-likeness score revisited: an open-source, open-data implementation
Kalai Vanii Jayaseelan et al.
BMC BIOINFORMATICS (2012)
Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
Xuan-Yu Meng et al.
Current Computer-Aided Drug Design (2012)
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
Feixiong Cheng et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Aziridine alkaloids as potential therapeutic agents
Fyaz M. D. Ismail et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Natural product-likeness score and its application for prioritization of compound libraries
Peter Ertl et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Radius of gyration as an indicator of protein structure compactness
M. Yu. Lobanov et al.
MOLECULAR BIOLOGY (2008)
PatchDock and SymmDock: servers for rigid and symmetric docking
D Schneidman-Duhovny et al.
NUCLEIC ACIDS RESEARCH (2005)
Molecular properties that influence the oral bioavailability of drug candidates
DF Veber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Simple selection criteria for drug-like chemical matter
I Muegge et al.
JOURNAL OF MEDICINAL CHEMISTRY (2001)
Prediction of drug absorption using multivariate statistics
WJ Egan et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)
PASS: prediction of activity spectra for biologically active substances
A Lagunin et al.
BIOINFORMATICS (2000)
Share Paper
