# Computational Drug Discovery Methods

**Type:** Topics  
**Canonical URL:** https://scholariq.org/topics/computational-drug-discovery-methods/

## Facts

| Field | Value |
| --- | --- |
| Description | This cluster of papers focuses on computational methods, virtual screening, and molecular docking techniques used in drug discovery. It covers topics such as drug target identification, pharmacokinetics, chemical properties, machine learning applications, polypharmacology, and network pharmacology. |
| Domain | Physical Sciences |
| Field | Computer Science |
| OpenAlex ID | t10211 |
| Works | 201 |

## Topic papers all

Showing 15 of 201.

- [Power failure: why small sample size undermines the reliability of neuroscience](https://scholariq.org/papers/power-failure-why-small-sample-size-undermines-the-reliability-of-neuroscience/)
- [Natural products in drug discovery: advances and opportunities](https://scholariq.org/papers/natural-products-in-drug-discovery-advances-and-opportunities/)
- [Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods](https://scholariq.org/papers/analysis-of-therapeutic-targets-for-sars-cov-2-and-discovery-of-potential-drugs/)
- [Systematic meta-analyses of Alzheimer disease genetic association studies: the AlzGene database](https://scholariq.org/papers/systematic-meta-analyses-of-alzheimer-disease-genetic-association-studies-the/)
- [Twenty Years of the Alzheimer’s Disease Amyloid Hypothesis: A Genetic Perspective](https://scholariq.org/papers/twenty-years-of-the-alzheimer-s-disease-amyloid-hypothesis-a-genetic-perspective/)
- [Toxicity Testing in the 21st Century: A Vision and a Strategy](https://scholariq.org/papers/toxicity-testing-in-the-21st-century-a-vision-and-a-strategy/)
- [Natural oligomers of the amyloid-β protein specifically disrupt cognitive function](https://scholariq.org/papers/natural-oligomers-of-the-amyloid-protein-specifically-disrupt-cognitive-function/)
- [DrugBank 6.0: the DrugBank Knowledgebase for 2024](https://scholariq.org/papers/drugbank-6-0-the-drugbank-knowledgebase-for-2024/)
- [Network‐based classification of breast cancer metastasis](https://scholariq.org/papers/network-based-classification-of-breast-cancer-metastasis/)
- [Alzheimer's disease: clinical trials and drug development](https://scholariq.org/papers/alzheimer-s-disease-clinical-trials-and-drug-development/)
- [Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry](https://scholariq.org/papers/seven-golden-rules-for-heuristic-filtering-of-molecular-formulas-obtained-by/)
- [Detecting Activations in PET and fMRI: Levels of Inference and Power](https://scholariq.org/papers/detecting-activations-in-pet-and-fmri-levels-of-inference-and-power/)
- [Classification and prediction of clinical Alzheimer's diagnosis based on plasma signaling proteins](https://scholariq.org/papers/classification-and-prediction-of-clinical-alzheimer-s-diagnosis-based-on-plasma/)
- [Network pharmacology, a promising approach to reveal the pharmacology mechanism of Chinese medicine formula](https://scholariq.org/papers/network-pharmacology-a-promising-approach-to-reveal-the-pharmacology-mechanism/)
- [Discovery and Preclinical Validation of Drug Indications Using Compendia of Public Gene Expression Data](https://scholariq.org/papers/discovery-and-preclinical-validation-of-drug-indications-using-compendia-of/)

## Topic primary papers

Showing 15 of 61.

- [DrugBank 6.0: the DrugBank Knowledgebase for 2024](https://scholariq.org/papers/drugbank-6-0-the-drugbank-knowledgebase-for-2024/)
- [Alzheimer's disease: clinical trials and drug development](https://scholariq.org/papers/alzheimer-s-disease-clinical-trials-and-drug-development/)
- [Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry](https://scholariq.org/papers/seven-golden-rules-for-heuristic-filtering-of-molecular-formulas-obtained-by/)
- [Discovery and Preclinical Validation of Drug Indications Using Compendia of Public Gene Expression Data](https://scholariq.org/papers/discovery-and-preclinical-validation-of-drug-indications-using-compendia-of/)
- [Biomarkers for Alzheimer's disease: academic, industry and regulatory perspectives](https://scholariq.org/papers/biomarkers-for-alzheimer-s-disease-academic-industry-and-regulatory-perspectives/)
- [iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis](https://scholariq.org/papers/igemdock-a-graphical-environment-of-enhancing-gemdock-using-pharmacological/)
- [Partition coefficients of low-molecular-weight volatile chemicals in various liquids and tissues](https://scholariq.org/papers/partition-coefficients-of-low-molecular-weight-volatile-chemicals-in-various/)
- [Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients](https://scholariq.org/papers/anti-sars-cov-2-activities-in-vitro-of-shuanghuanglian-preparations-and/)
- [Drug development in Alzheimer’s disease: the path to 2025](https://scholariq.org/papers/drug-development-in-alzheimer-s-disease-the-path-to-2025/)
- [Computational Approaches in Preclinical Studies on Drug Discovery and Development](https://scholariq.org/papers/computational-approaches-in-preclinical-studies-on-drug-discovery-and/)
- [Deep learning in drug discovery: an integrative review and future challenges](https://scholariq.org/papers/deep-learning-in-drug-discovery-an-integrative-review-and-future-challenges/)
- [Adverse outcome pathways: opportunities, limitations and open questions](https://scholariq.org/papers/adverse-outcome-pathways-opportunities-limitations-and-open-questions/)
- [The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency](https://scholariq.org/papers/the-next-generation-blueprint-of-computational-toxicology-at-the-u-s/)
- [Drug repositioning for Alzheimer's disease](https://scholariq.org/papers/drug-repositioning-for-alzheimer-s-disease/)
- [Quality by design in pharmaceutical manufacturing: A systematic review of current status, challenges and future perspectives](https://scholariq.org/papers/quality-by-design-in-pharmaceutical-manufacturing-a-systematic-review-of-current/)

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Source: ScholarIQ — public research metadata, principally OpenAlex. See https://scholariq.org/sources/ for provenance and https://scholariq.org/methodology/ for what these figures mean.