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Chemical Descriptors Library (CDL): A Generic, Open Source Software Library for Chemical Informatics
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/3527609164.ch1openalex-snapshot
Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist
inferredcites →https://doi.org/10.1002/9783527618279.ch1openalex-snapshot
The Scope of Chemoinformatics
inferredcites →https://doi.org/10.1002/9783527618279.ch2openalex-snapshot
A History of Chemoinformatics
inferredcites →https://doi.org/10.1007/978-0-387-68954-8openalex-snapshot
Parsing Techniques: A Practical Guide
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1021/c160040a013openalex-snapshot
Mathematical Basis of Ring-Finding Algorithms in CIDS
inferredcites →https://doi.org/10.1021/ci00007a012openalex-snapshot
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci00063a007openalex-snapshot
Review of ring perception algorithms for chemical graphs
inferredcites →https://doi.org/10.1021/ci010315dopenalex-snapshot
Novel Methods for the Prediction of logP, pKa, and logD
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci030405dopenalex-snapshot
Counterexamples in Chemical Ring Perception
inferredcites →https://doi.org/10.1021/ci9704423openalex-snapshot
Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species
inferredcites →https://doi.org/10.1021/cr950066qopenalex-snapshot
Bioisosterism: A Rational Approach in Drug Design
inferredcites →https://doi.org/10.1038/nrd745openalex-snapshot
Chemical database techniques in drug discovery
inferredcites →https://doi.org/10.1039/cs9790800563openalex-snapshot
Isosterism and molecular modification in drug design
inferredcites →https://doi.org/10.1063/1.432132openalex-snapshot
Graph theory and molecular orbitals. XV. The Hückel rule
inferredcites →https://doi.org/10.1145/321921.321925openalex-snapshot
An Algorithm for Subgraph Isomorphism
inferredcites →https://doi.org/10.5860/choice.41-5919openalex-snapshot
An introduction to chemoinformatics
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118026038.ch21openalex-snapshot
Pioneering Use of the Cloud for Development of Collaborative Drug Discovery (CDD) Database
inferred← citeshttps://doi.org/10.1002/cmdc.200900317openalex-snapshot
Classification of Organic Molecules by Molecular Quantum Numbers
inferred← citeshttps://doi.org/10.1002/jcc.21707openalex-snapshot
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
inferred← citeshttps://doi.org/10.1002/minf.201200010openalex-snapshot
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps
inferred← citeshttps://doi.org/10.1002/minf.201800095openalex-snapshot
Random Forest Model with Combined Features: A Practical Approach to Predict Liquid‐crystalline Property
inferred← citeshttps://doi.org/10.1007/978-1-62703-592-7_15openalex-snapshot
Cheminformatic Analysis of High-Throughput Compound Screens
inferred← citeshttps://doi.org/10.1007/978-981-97-4828-0_13openalex-snapshot
“Quantum-Chemoinformatics” for Design and Discovery of New Molecules and Reactions
inferred← citeshttps://doi.org/10.1007/s10822-009-9284-1openalex-snapshot
The multiple roles of computational chemistry in fragment-based drug design
inferred← citeshttps://doi.org/10.1007/s11094-021-02513-xopenalex-snapshot
Quantitative Structure–Activity Relationship Analysis and Validation of New DNA Gyrase Inhibitors
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.02.052openalex-snapshot
IGERS: Inferring Gibbs Energy Changes of Biochemical Reactions from Reaction Similarities
inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot
Cheminformatics approaches to analyze diversity in compound screening libraries
inferred← citeshttps://doi.org/10.1016/j.chemolab.2017.08.003openalex-snapshot
PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
inferred← citeshttps://doi.org/10.1021/jz200866sopenalex-snapshot
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
inferred← citeshttps://doi.org/10.1039/d2cs00203eopenalex-snapshot
Quantum machine learning for chemistry and physics
inferred← citeshttps://doi.org/10.1080/08927022.2018.1471692openalex-snapshot
Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
inferred← citeshttps://doi.org/10.1093/nar/gkr320openalex-snapshot
ChemMine tools: an online service for analyzing and clustering small molecules
inferred← citeshttps://doi.org/10.1124/dmd.110.034918openalex-snapshot
Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
inferred← citeshttps://doi.org/10.1186/1758-2946-3-1openalex-snapshot
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures
inferred← citeshttps://doi.org/10.1186/s13321-025-01141-xopenalex-snapshot
ChemGraphX: an open-source web tool for computing topological indices and entropy measures
inferred← citeshttps://doi.org/10.17705/1jais.00245openalex-snapshot
A Comprehensive Review and Synthesis of Open Source Research
inferred← citeshttps://doi.org/10.25405/ncl.34168656openalex-snapshot
Cloud Computing for Chemical Activity Prediction
inferred← citeshttps://doi.org/10.25405/ncl.34176450openalex-snapshot
GPTIPS: An Open Source Genetic Programming Toolbox For Multigene Symbolic Regression
inferred← citeshttps://doi.org/10.3390/app13179516openalex-snapshot
Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales
inferred← citeshttps://doi.org/10.5772/intechopen.89012openalex-snapshot
Artificial Intelligence-Based Drug Design and Discovery
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