Pages that link to "Q80784392"
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The following pages link to Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance (Q80784392):
Displaying 50 items.
- Three-dimensional compound comparison methods and their application in drug discovery (Q26801796) (← links)
- A Survey of Quantitative Descriptions of Molecular Structure (Q27134895) (← links)
- Biophysical Fragment Screening of the β 1 -Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design (Q27676919) (← links)
- jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints (Q27702187) (← links)
- Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules (Q27702464) (← links)
- The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS (Q27902250) (← links)
- Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability (Q27902259) (← links)
- PubChem atom environments (Q27902361) (← links)
- Application of 3D Zernike descriptors to shape-based ligand similarity searching (Q27998664) (← links)
- Optimal assignment methods for ligand-based virtual screening (Q27998698) (← links)
- QSAR modeling: where have you been? Where are you going to? (Q28222668) (← links)
- Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure (Q28222762) (← links)
- A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds (Q28477458) (← links)
- Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development (Q28478130) (← links)
- Understanding and classifying metabolite space and metabolite-likeness (Q28478426) (← links)
- Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge (Q28607245) (← links)
- In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor (Q28820807) (← links)
- Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases (Q30713425) (← links)
- Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors (Q31163923) (← links)
- Analysis and use of fragment-occurrence data in similarity-based virtual screening (Q33470339) (← links)
- Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41 (Q33590499) (← links)
- Hashing algorithms and data structures for rapid searches of fingerprint vectors (Q33648364) (← links)
- Predicting the Performance of Fingerprint Similarity Searching (Q33691734) (← links)
- Profiling diverse compounds by flux- and electrophysiology-based primary screens for inhibition of human Ether-à-go-go related gene potassium channels (Q33772055) (← links)
- Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics (Q33786063) (← links)
- A multi-fingerprint browser for the ZINC database (Q33860664) (← links)
- Diversity-Oriented Synthesis of a Library of Substituted Tetrahydropyrones Using Oxidative Carbon-Hydrogen Bond Activation and Click Chemistry (Q33888936) (← links)
- Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design (Q33893108) (← links)
- When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values (Q34038641) (← links)
- Drug-drug relationship based on target information: application to drug target identification (Q34333408) (← links)
- An alphabetic code based atomic level molecular similarity search in databases (Q34350827) (← links)
- hERGAPDbase: a database documenting hERG channel inhibitory potentials and APD-prolongation activities of chemical compounds (Q34629242) (← links)
- Optimization and visualization of the edge weights in optimal assignment methods for virtual screening (Q34637014) (← links)
- Pharmacophore-based similarity scoring for DOCK (Q35013407) (← links)
- Biofragments: an approach towards predicting protein function using biologically related fragments and its application to Mycobacterium tuberculosis CYP126. (Q35134065) (← links)
- Hierarchical virtual screening approaches in small molecule drug discovery (Q35214824) (← links)
- Linear and Nonlinear Support Vector Machine for the Classification of Human 5-HT1A Ligand Functionality (Q36091350) (← links)
- Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015. (Q36092809) (← links)
- A novel hybrid ultrafast shape descriptor method for use in virtual screening. (Q36509526) (← links)
- Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes (Q36644164) (← links)
- Evaluation of machine-learning methods for ligand-based virtual screening (Q36700190) (← links)
- Pushing the boundaries of 3D-QSAR. (Q36718321) (← links)
- Implementation of the Hungarian algorithm to account for ligand symmetry and similarity in structure-based design (Q37644156) (← links)
- Similarity Searching Using 2D Structural Fingerprints (Q37788600) (← links)
- Bayesian Methods in Virtual Screening and Chemical Biology (Q37788601) (← links)
- Fragment Descriptors in Structure–Property Modeling and Virtual Screening (Q37788604) (← links)
- Use of in silico systems and expert knowledge for structure-based assessment of potentially mutagenic impurities (Q38106557) (← links)
- Molecular fingerprint similarity search in virtual screening (Q38240827) (← links)
- LiCABEDS II. Modeling of ligand selectivity for G-protein-coupled cannabinoid receptors (Q38540618) (← links)
- A cross docking pipeline for improving pose prediction and virtual screening performance. (Q38610941) (← links)